REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ico_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSSSIEIFPD SDILVAAAGK RLVGAIGAAV AARGQALIVL TGGGNGIALL DATA SEQUENCE RYLSAQAQQI EWSKVHLFWG DERYVPEDDD ERNLKQARRA LLNHVDIPSN DATA SEQUENCE QVHPMAASDG DFGGDLDAAA LAYEQVLAAS AAPGDPAPNF DVHLLGMGPE DATA SEQUENCE GHINSLFPHS PAVLESTRMV VAVDDSPKPP PRRITLTLPA IQRSREVWLL DATA SEQUENCE VSGPGKADAV AAAIGGADPV SVPAAGAVGR QNTLWLLDRD AAAKLPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 S N 1.342 117.065 115.700 0.038 0.000 2.566 2 S HA 1.021 5.482 4.470 -0.015 0.000 0.298 2 S C -0.041 174.593 174.600 0.057 0.000 1.083 2 S CA 0.273 58.498 58.200 0.041 0.000 0.978 2 S CB 1.573 64.794 63.200 0.035 0.000 1.073 2 S HN 2.497 nan 8.310 nan 0.000 0.491 3 S N 1.812 117.553 115.700 0.067 0.000 2.549 3 S HA 0.860 5.321 4.470 -0.015 0.000 0.280 3 S C -1.014 173.642 174.600 0.093 0.000 1.109 3 S CA -0.541 57.720 58.200 0.102 0.000 0.905 3 S CB 1.539 64.837 63.200 0.162 0.000 1.081 3 S HN 1.166 nan 8.310 nan 0.000 0.477 4 S N 1.542 117.308 115.700 0.111 0.000 2.549 4 S HA 0.757 5.218 4.470 -0.015 0.000 0.280 4 S C -1.015 173.660 174.600 0.125 0.000 1.109 4 S CA -0.897 57.347 58.200 0.073 0.000 0.905 4 S CB 0.783 63.989 63.200 0.010 0.000 1.081 4 S HN 0.779 nan 8.310 nan 0.000 0.477 5 I N 1.440 122.048 120.570 0.063 0.000 2.404 5 I HA 0.471 4.632 4.170 -0.015 0.000 0.293 5 I C -0.211 175.888 176.117 -0.029 0.000 0.992 5 I CA -0.388 60.945 61.300 0.055 0.000 1.149 5 I CB 1.781 39.770 38.000 -0.018 0.000 1.315 5 I HN 0.681 nan 8.210 nan 0.000 0.446 6 E N 6.555 126.733 120.200 -0.037 0.000 2.222 6 E HA 0.633 4.975 4.350 -0.015 0.000 0.267 6 E C -1.194 175.228 176.600 -0.298 0.000 0.884 6 E CA -0.682 55.590 56.400 -0.215 0.000 0.764 6 E CB 2.941 32.527 29.700 -0.190 0.000 1.169 6 E HN 0.418 nan 8.360 nan 0.000 0.413 7 I N 2.996 123.263 120.570 -0.505 0.000 2.509 7 I HA 0.444 4.605 4.170 -0.015 0.000 0.293 7 I C -0.894 174.845 176.117 -0.629 0.000 1.020 7 I CA -0.679 60.405 61.300 -0.360 0.000 1.088 7 I CB 0.908 38.803 38.000 -0.175 0.000 1.267 7 I HN 0.371 nan 8.210 nan 0.000 0.430 8 F N 5.062 125.006 119.950 -0.010 0.000 2.593 8 F HA 0.480 5.000 4.527 -0.011 0.000 0.320 8 F C -1.761 174.038 175.800 -0.003 0.000 1.060 8 F CA -1.972 56.023 58.000 -0.009 0.000 0.940 8 F CB 0.791 39.784 39.000 -0.011 0.000 1.268 8 F HN 0.228 nan 8.300 nan 0.000 0.475 9 P HA -0.076 nan 4.420 nan 0.000 0.216 9 P C -0.855 176.504 177.300 0.098 0.000 1.150 9 P CA 1.661 64.823 63.100 0.103 0.000 0.837 9 P CB -0.005 31.746 31.700 0.084 0.000 0.786 10 D N -4.561 115.907 120.400 0.114 0.000 2.692 10 D HA 0.141 4.772 4.640 -0.015 0.000 0.303 10 D C 0.601 176.930 176.300 0.049 0.000 1.278 10 D CA -0.414 53.630 54.000 0.073 0.000 0.852 10 D CB -0.283 40.546 40.800 0.048 0.000 1.375 10 D HN -0.210 nan 8.370 nan 0.000 0.453 11 S N -1.002 114.713 115.700 0.026 0.000 2.461 11 S HA -0.089 4.372 4.470 -0.015 0.000 0.228 11 S C 0.865 175.440 174.600 -0.041 0.000 1.005 11 S CA 0.922 59.119 58.200 -0.005 0.000 0.942 11 S CB -0.392 62.816 63.200 0.013 0.000 0.776 11 S HN 0.409 nan 8.310 nan 0.000 0.514 12 D N 2.022 122.409 120.400 -0.021 0.000 2.117 12 D HA 0.086 4.718 4.640 -0.015 0.000 0.198 12 D C 1.829 178.090 176.300 -0.066 0.000 0.982 12 D CA 1.036 55.023 54.000 -0.023 0.000 0.828 12 D CB -0.332 40.472 40.800 0.006 0.000 0.967 12 D HN 0.460 nan 8.370 nan 0.000 0.464 13 I N 0.537 121.064 120.570 -0.072 0.000 2.252 13 I HA -0.173 3.988 4.170 -0.015 0.000 0.245 13 I C 2.505 178.356 176.117 -0.443 0.000 1.102 13 I CA 0.380 61.605 61.300 -0.125 0.000 1.385 13 I CB -0.132 37.879 38.000 0.018 0.000 1.064 13 I HN 0.009 nan 8.210 nan 0.000 0.414 14 L N 0.594 121.484 121.223 -0.555 0.000 1.971 14 L HA -0.272 4.060 4.340 -0.015 0.000 0.215 14 L C 2.647 179.163 176.870 -0.589 0.000 1.072 14 L CA 1.732 56.022 54.840 -0.916 0.000 0.758 14 L CB -0.217 41.632 42.059 -0.349 0.000 0.889 14 L HN -0.003 nan 8.230 nan 0.000 0.433 15 V N 0.323 120.055 119.914 -0.303 0.000 2.287 15 V HA -0.356 3.755 4.120 -0.015 0.000 0.248 15 V C 2.834 178.750 176.094 -0.297 0.000 1.053 15 V CA 1.914 64.089 62.300 -0.209 0.000 1.027 15 V CB -1.138 30.636 31.823 -0.082 0.000 0.646 15 V HN 0.659 nan 8.190 nan 0.000 0.447 16 A N -0.317 122.347 122.820 -0.261 0.000 1.940 16 A HA -0.130 4.181 4.320 -0.015 0.000 0.219 16 A C 2.387 179.726 177.584 -0.408 0.000 1.176 16 A CA 2.207 54.082 52.037 -0.271 0.000 0.631 16 A CB -0.698 18.278 19.000 -0.040 0.000 0.814 16 A HN 0.598 nan 8.150 nan 0.000 0.446 17 A N -0.255 122.328 122.820 -0.395 0.000 1.897 17 A HA 0.249 4.560 4.320 -0.015 0.000 0.215 17 A C 2.514 179.914 177.584 -0.307 0.000 1.181 17 A CA 1.824 53.669 52.037 -0.319 0.000 0.620 17 A CB -1.039 17.751 19.000 -0.350 0.000 0.821 17 A HN 1.044 nan 8.150 nan 0.000 0.443 18 A N -0.245 122.371 122.820 -0.339 0.000 1.908 18 A HA 0.050 4.361 4.320 -0.015 0.000 0.218 18 A C 2.414 179.918 177.584 -0.134 0.000 1.181 18 A CA 2.131 54.057 52.037 -0.186 0.000 0.627 18 A CB -1.471 17.475 19.000 -0.090 0.000 0.818 18 A HN 0.729 nan 8.150 nan 0.000 0.445 19 G N -0.289 108.245 108.800 -0.444 0.000 2.459 19 G HA2 -0.310 3.642 3.960 -0.015 0.000 0.217 19 G HA3 -0.310 3.642 3.960 -0.015 0.000 0.217 19 G C 1.661 176.258 174.900 -0.504 0.000 1.183 19 G CA 1.320 45.951 45.100 -0.781 0.000 0.776 19 G HN 0.633 nan 8.290 nan 0.000 0.552 20 K N 0.321 120.427 120.400 -0.489 0.000 2.057 20 K HA -0.080 4.231 4.320 -0.015 0.000 0.207 20 K C 2.518 179.127 176.600 0.015 0.000 1.049 20 K CA 1.177 57.433 56.287 -0.052 0.000 0.931 20 K CB -0.237 32.258 32.500 -0.008 0.000 0.714 20 K HN 0.235 nan 8.250 nan 0.000 0.440 21 R N 0.468 120.956 120.500 -0.019 0.000 2.081 21 R HA -0.136 4.195 4.340 -0.015 0.000 0.235 21 R C 2.420 178.890 176.300 0.284 0.000 1.131 21 R CA 1.318 57.458 56.100 0.067 0.000 0.960 21 R CB -0.277 29.952 30.300 -0.118 0.000 0.856 21 R HN 0.247 nan 8.270 nan 0.000 0.436 22 L N 0.594 122.019 121.223 0.337 0.000 2.093 22 L HA -0.117 4.214 4.340 -0.015 0.000 0.208 22 L C 2.064 178.999 176.870 0.108 0.000 1.085 22 L CA 1.400 56.400 54.840 0.267 0.000 0.755 22 L CB -0.330 41.822 42.059 0.154 0.000 0.904 22 L HN -0.050 nan 8.230 nan 0.000 0.435 23 V N 0.061 120.040 119.914 0.108 0.000 2.287 23 V HA -0.250 3.862 4.120 -0.015 0.000 0.248 23 V C 2.625 178.743 176.094 0.039 0.000 1.053 23 V CA 1.860 64.200 62.300 0.067 0.000 1.027 23 V CB -1.695 30.206 31.823 0.130 0.000 0.646 23 V HN 0.623 nan 8.190 nan 0.000 0.447 24 G N -0.435 108.409 108.800 0.074 0.000 2.446 24 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.217 24 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.217 24 G C 1.762 176.698 174.900 0.061 0.000 1.168 24 G CA 1.143 46.280 45.100 0.063 0.000 0.771 24 G HN 0.629 nan 8.290 nan 0.000 0.551 25 A N 0.541 123.422 122.820 0.101 0.000 1.930 25 A HA 0.090 4.401 4.320 -0.015 0.000 0.217 25 A C 2.409 179.996 177.584 0.006 0.000 1.175 25 A CA 1.245 53.333 52.037 0.085 0.000 0.627 25 A CB -0.320 18.762 19.000 0.136 0.000 0.815 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 I N -0.271 120.281 120.570 -0.032 0.000 2.179 26 I HA -0.203 3.958 4.170 -0.015 0.000 0.242 26 I C 2.727 178.806 176.117 -0.064 0.000 1.088 26 I CA 1.221 62.476 61.300 -0.075 0.000 1.357 26 I CB -0.609 37.303 38.000 -0.146 0.000 1.051 26 I HN 0.384 nan 8.210 nan 0.000 0.409 27 G N 0.348 109.115 108.800 -0.055 0.000 2.440 27 G HA2 -0.256 3.696 3.960 -0.015 0.000 0.218 27 G HA3 -0.256 3.696 3.960 -0.015 0.000 0.218 27 G C 1.839 176.728 174.900 -0.018 0.000 1.154 27 G CA 0.867 45.941 45.100 -0.043 0.000 0.767 27 G HN 0.501 nan 8.290 nan 0.000 0.552 28 A N 1.054 123.874 122.820 -0.001 0.000 1.898 28 A HA 0.323 4.634 4.320 -0.015 0.000 0.216 28 A C 2.804 180.391 177.584 0.005 0.000 1.181 28 A CA 2.157 54.200 52.037 0.009 0.000 0.620 28 A CB -0.715 18.301 19.000 0.027 0.000 0.819 28 A HN 0.751 nan 8.150 nan 0.000 0.442 29 A N -0.539 122.281 122.820 -0.000 0.000 1.898 29 A HA 0.028 4.340 4.320 -0.015 0.000 0.216 29 A C 2.206 179.789 177.584 -0.002 0.000 1.181 29 A CA 1.708 53.744 52.037 -0.001 0.000 0.620 29 A CB -0.888 18.110 19.000 -0.004 0.000 0.819 29 A HN 0.378 nan 8.150 nan 0.000 0.442 30 V N -0.054 119.855 119.914 -0.008 0.000 2.343 30 V HA -0.241 3.870 4.120 -0.015 0.000 0.247 30 V C 3.039 179.132 176.094 -0.002 0.000 1.051 30 V CA 1.879 64.177 62.300 -0.003 0.000 1.036 30 V CB -1.256 30.555 31.823 -0.019 0.000 0.654 30 V HN 0.608 nan 8.190 nan 0.000 0.451 31 A N -0.041 122.777 122.820 -0.005 0.000 1.902 31 A HA -0.096 4.215 4.320 -0.015 0.000 0.217 31 A C 2.376 179.961 177.584 0.001 0.000 1.181 31 A CA 2.198 54.234 52.037 -0.001 0.000 0.623 31 A CB -0.675 18.324 19.000 -0.001 0.000 0.818 31 A HN 0.566 nan 8.150 nan 0.000 0.443 32 A N -1.122 121.699 122.820 0.001 0.000 1.898 32 A HA 0.071 4.382 4.320 -0.015 0.000 0.214 32 A C 2.137 179.720 177.584 -0.002 0.000 1.183 32 A CA 1.294 53.332 52.037 0.000 0.000 0.622 32 A CB -0.113 18.888 19.000 0.001 0.000 0.824 32 A HN 0.484 nan 8.150 nan 0.000 0.444 33 R N -2.589 117.909 120.500 -0.003 0.000 2.531 33 R HA 0.276 4.607 4.340 -0.015 0.000 0.316 33 R C 0.984 177.283 176.300 -0.002 0.000 0.955 33 R CA 0.512 56.607 56.100 -0.007 0.000 1.120 33 R CB 0.677 30.967 30.300 -0.017 0.000 1.361 33 R HN 0.632 nan 8.270 nan 0.000 0.534 34 G N 2.104 110.908 108.800 0.008 0.000 2.148 34 G HA2 -0.326 3.625 3.960 -0.015 0.000 0.254 34 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.254 34 G C -0.134 174.793 174.900 0.046 0.000 0.981 34 G CA 0.854 45.967 45.100 0.022 0.000 0.670 34 G HN 0.449 nan 8.290 nan 0.000 0.528 35 Q N -1.855 117.967 119.800 0.037 0.000 2.472 35 Q HA 0.760 5.091 4.340 -0.015 0.000 0.281 35 Q C -0.863 175.173 176.000 0.059 0.000 0.997 35 Q CA -0.630 55.222 55.803 0.082 0.000 0.828 35 Q CB 1.572 30.302 28.738 -0.014 0.000 1.443 35 Q HN 1.392 nan 8.270 nan 0.000 0.390 36 A N 2.586 125.480 122.820 0.122 0.000 2.304 36 A HA 0.673 4.984 4.320 -0.015 0.000 0.314 36 A C -0.915 176.760 177.584 0.152 0.000 1.187 36 A CA -0.792 51.291 52.037 0.077 0.000 0.810 36 A CB 0.678 19.687 19.000 0.014 0.000 1.183 36 A HN 0.632 nan 8.150 nan 0.000 0.487 37 L N 4.445 125.749 121.223 0.134 0.000 2.277 37 L HA 0.481 4.812 4.340 -0.015 0.000 0.284 37 L C -0.852 176.145 176.870 0.211 0.000 1.028 37 L CA -0.416 54.591 54.840 0.279 0.000 0.835 37 L CB 0.707 42.934 42.059 0.280 0.000 1.215 37 L HN 0.465 nan 8.230 nan 0.000 0.425 38 I N 4.075 124.745 120.570 0.168 0.000 2.433 38 I HA 0.384 4.545 4.170 -0.015 0.000 0.292 38 I C -0.038 175.986 176.117 -0.156 0.000 1.001 38 I CA -0.713 60.553 61.300 -0.055 0.000 1.119 38 I CB 2.148 40.079 38.000 -0.115 0.000 1.289 38 I HN 0.143 nan 8.210 nan 0.000 0.438 39 V N 6.686 126.361 119.914 -0.398 0.000 2.350 39 V HA 0.428 4.539 4.120 -0.015 0.000 0.276 39 V C 0.450 176.195 176.094 -0.582 0.000 1.028 39 V CA -0.583 61.331 62.300 -0.642 0.000 0.860 39 V CB 1.475 32.522 31.823 -1.293 0.000 0.990 39 V HN 0.457 nan 8.190 nan 0.000 0.453 40 L N 3.624 124.453 121.223 -0.656 0.000 2.416 40 L HA 0.708 5.039 4.340 -0.015 0.000 0.262 40 L C 0.455 177.110 176.870 -0.359 0.000 1.093 40 L CA -0.086 54.410 54.840 -0.572 0.000 0.801 40 L CB 1.623 43.165 42.059 -0.861 0.000 1.191 40 L HN 0.658 nan 8.230 nan 0.000 0.459 41 T N -0.604 113.863 114.554 -0.145 0.000 2.887 41 T HA 0.680 5.021 4.350 -0.015 0.000 0.292 41 T C -0.208 174.543 174.700 0.085 0.000 1.087 41 T CA -0.131 61.982 62.100 0.021 0.000 1.009 41 T CB 1.899 70.787 68.868 0.034 0.000 1.203 41 T HN 0.756 nan 8.240 nan 0.000 0.518 42 G N -0.718 108.154 108.800 0.121 0.000 2.795 42 G HA2 0.691 4.642 3.960 -0.015 0.000 0.267 42 G HA3 0.691 4.642 3.960 -0.015 0.000 0.267 42 G C 0.354 175.304 174.900 0.084 0.000 1.362 42 G CA -0.184 44.989 45.100 0.122 0.000 1.048 42 G HN 1.590 nan 8.290 nan 0.000 0.547 43 G N -2.550 106.299 108.800 0.081 0.000 2.712 43 G HA2 0.340 4.291 3.960 -0.015 0.000 0.686 43 G HA3 0.340 4.291 3.960 -0.015 0.000 0.686 43 G C 1.060 175.994 174.900 0.057 0.000 1.321 43 G CA 0.149 45.288 45.100 0.066 0.000 0.813 43 G HN 1.704 nan 8.290 nan 0.000 0.599 44 G N 0.347 109.177 108.800 0.051 0.000 2.491 44 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.218 44 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.218 44 G C 1.591 176.516 174.900 0.041 0.000 1.180 44 G CA 1.789 46.916 45.100 0.046 0.000 0.774 44 G HN 0.795 nan 8.290 nan 0.000 0.562 45 N N 1.111 119.832 118.700 0.035 0.000 2.142 45 N HA -0.077 4.654 4.740 -0.015 0.000 0.186 45 N C 2.364 177.894 175.510 0.032 0.000 1.023 45 N CA 1.337 54.403 53.050 0.027 0.000 0.852 45 N CB -0.896 37.603 38.487 0.020 0.000 0.998 45 N HN 0.322 nan 8.380 nan 0.000 0.424 46 G N 1.563 110.385 108.800 0.036 0.000 2.422 46 G HA2 -0.152 3.800 3.960 -0.015 0.000 0.218 46 G HA3 -0.152 3.800 3.960 -0.015 0.000 0.218 46 G C 1.431 176.358 174.900 0.045 0.000 1.146 46 G CA 0.372 45.492 45.100 0.035 0.000 0.769 46 G HN 0.163 nan 8.290 nan 0.000 0.547 47 I N 1.703 122.307 120.570 0.058 0.000 2.333 47 I HA 0.016 4.178 4.170 -0.015 0.000 0.246 47 I C 3.238 179.398 176.117 0.072 0.000 1.106 47 I CA 0.882 62.223 61.300 0.070 0.000 1.411 47 I CB -1.395 36.649 38.000 0.073 0.000 1.082 47 I HN 0.242 nan 8.210 nan 0.000 0.420 48 A N 0.975 123.833 122.820 0.063 0.000 1.948 48 A HA -0.233 4.078 4.320 -0.015 0.000 0.220 48 A C 2.305 179.945 177.584 0.094 0.000 1.177 48 A CA 1.580 53.659 52.037 0.069 0.000 0.636 48 A CB -0.930 18.099 19.000 0.050 0.000 0.815 48 A HN 0.375 nan 8.150 nan 0.000 0.449 49 L N -0.154 121.115 121.223 0.076 0.000 2.083 49 L HA -0.093 4.239 4.340 -0.015 0.000 0.209 49 L C 2.243 179.199 176.870 0.142 0.000 1.083 49 L CA 1.609 56.502 54.840 0.089 0.000 0.752 49 L CB -0.597 41.492 42.059 0.050 0.000 0.899 49 L HN 0.432 nan 8.230 nan 0.000 0.433 50 L N -1.096 120.195 121.223 0.113 0.000 2.131 50 L HA -0.187 4.144 4.340 -0.015 0.000 0.210 50 L C 2.701 179.661 176.870 0.151 0.000 1.092 50 L CA 1.067 55.983 54.840 0.127 0.000 0.759 50 L CB -0.589 41.525 42.059 0.092 0.000 0.903 50 L HN 0.242 nan 8.230 nan 0.000 0.435 51 R N -0.944 119.637 120.500 0.135 0.000 2.092 51 R HA -0.189 4.142 4.340 -0.015 0.000 0.231 51 R C 2.301 178.674 176.300 0.122 0.000 1.119 51 R CA 1.530 57.696 56.100 0.109 0.000 0.970 51 R CB -0.475 29.874 30.300 0.081 0.000 0.864 51 R HN 0.299 nan 8.270 nan 0.000 0.440 52 Y N 1.701 122.032 120.300 0.051 0.000 2.128 52 Y HA -0.222 4.314 4.550 -0.023 0.000 0.284 52 Y C 2.038 177.990 175.900 0.086 0.000 1.154 52 Y CA 1.531 59.663 58.100 0.053 0.000 1.149 52 Y CB -0.160 38.325 38.460 0.042 0.000 0.976 52 Y HN -0.046 nan 8.280 nan 0.000 0.505 53 L N -1.097 120.343 121.223 0.362 0.000 2.083 53 L HA -0.248 4.083 4.340 -0.015 0.000 0.209 53 L C 2.759 179.794 176.870 0.274 0.000 1.083 53 L CA 1.521 56.569 54.840 0.347 0.000 0.752 53 L CB -0.905 41.389 42.059 0.391 0.000 0.899 53 L HN 0.220 nan 8.230 nan 0.000 0.433 54 S N -0.166 115.638 115.700 0.173 0.000 2.353 54 S HA -0.194 4.267 4.470 -0.015 0.000 0.222 54 S C 2.124 176.734 174.600 0.016 0.000 1.035 54 S CA 1.382 59.635 58.200 0.087 0.000 1.025 54 S CB -0.115 63.123 63.200 0.062 0.000 0.902 54 S HN 0.470 nan 8.310 nan 0.000 0.440 55 A N -0.022 122.764 122.820 -0.055 0.000 2.019 55 A HA -0.029 4.282 4.320 -0.015 0.000 0.219 55 A C 1.889 179.404 177.584 -0.116 0.000 1.164 55 A CA 1.394 53.359 52.037 -0.120 0.000 0.644 55 A CB -0.358 18.525 19.000 -0.194 0.000 0.805 55 A HN 0.486 nan 8.150 nan 0.000 0.449 56 Q N -1.259 118.480 119.800 -0.102 0.000 2.189 56 Q HA 0.515 4.846 4.340 -0.015 0.000 0.221 56 Q C 1.551 177.617 176.000 0.110 0.000 0.848 56 Q CA 0.427 56.199 55.803 -0.052 0.000 1.007 56 Q CB -0.339 28.328 28.738 -0.119 0.000 1.116 56 Q HN 0.555 nan 8.270 nan 0.000 0.481 57 A N 0.920 123.856 122.820 0.193 0.000 1.958 57 A HA -0.246 4.065 4.320 -0.015 0.000 0.221 57 A C 1.816 179.633 177.584 0.389 0.000 1.178 57 A CA 1.831 54.135 52.037 0.445 0.000 0.642 57 A CB -0.283 18.904 19.000 0.311 0.000 0.816 57 A HN 0.453 nan 8.150 nan 0.000 0.453 58 Q N -0.416 119.496 119.800 0.187 0.000 2.500 58 Q HA -0.129 4.202 4.340 -0.015 0.000 0.213 58 Q C 1.156 177.191 176.000 0.059 0.000 0.974 58 Q CA 1.244 57.120 55.803 0.121 0.000 0.918 58 Q CB -0.520 28.261 28.738 0.071 0.000 0.980 58 Q HN 0.700 nan 8.270 nan 0.000 0.505 59 Q N 0.147 119.971 119.800 0.040 0.000 2.432 59 Q HA 0.273 4.605 4.340 -0.015 0.000 0.205 59 Q C 0.332 176.266 176.000 -0.110 0.000 0.945 59 Q CA 0.319 56.113 55.803 -0.014 0.000 0.924 59 Q CB 0.597 29.342 28.738 0.012 0.000 1.016 59 Q HN 0.437 nan 8.270 nan 0.000 0.503 60 I N 0.733 121.163 120.570 -0.233 0.000 2.465 60 I HA 0.147 4.308 4.170 -0.015 0.000 0.291 60 I C 0.129 175.891 176.117 -0.592 0.000 1.014 60 I CA -0.589 60.373 61.300 -0.563 0.000 1.093 60 I CB 2.211 39.534 38.000 -1.128 0.000 1.267 60 I HN -0.123 nan 8.210 nan 0.000 0.431 61 E N 5.360 125.325 120.200 -0.393 0.000 1.814 61 E HA 0.043 4.384 4.350 -0.015 0.000 0.264 61 E C -0.007 176.474 176.600 -0.199 0.000 1.179 61 E CA -0.104 56.174 56.400 -0.203 0.000 0.972 61 E CB 0.358 30.000 29.700 -0.097 0.000 1.077 61 E HN 0.545 nan 8.360 nan 0.000 0.417 62 W N 1.850 123.146 121.300 -0.007 0.000 2.392 62 W HA -0.207 4.477 4.660 0.041 0.000 0.279 62 W C 2.560 179.049 176.519 -0.050 0.000 1.225 62 W CA 0.994 58.323 57.345 -0.026 0.000 1.233 62 W CB 0.044 29.489 29.460 -0.025 0.000 1.122 62 W HN 0.520 nan 8.180 nan 0.000 0.561 63 S N 0.010 115.801 115.700 0.152 0.000 2.469 63 S HA -0.104 4.357 4.470 -0.015 0.000 0.238 63 S C 1.405 176.011 174.600 0.010 0.000 0.998 63 S CA 0.856 59.092 58.200 0.061 0.000 0.957 63 S CB -0.223 63.008 63.200 0.051 0.000 0.764 63 S HN 0.160 nan 8.310 nan 0.000 0.514 64 K N 1.092 121.504 120.400 0.020 0.000 2.399 64 K HA 0.371 4.682 4.320 -0.015 0.000 0.204 64 K C -0.461 176.202 176.600 0.106 0.000 1.023 64 K CA -0.043 56.282 56.287 0.062 0.000 1.127 64 K CB 0.901 33.436 32.500 0.058 0.000 0.856 64 K HN 0.286 nan 8.250 nan 0.000 0.514 65 V N 2.610 122.532 119.914 0.013 0.000 2.439 65 V HA 0.202 4.314 4.120 -0.015 0.000 0.282 65 V C -0.067 175.993 176.094 -0.058 0.000 1.039 65 V CA -0.629 61.710 62.300 0.065 0.000 0.913 65 V CB 1.204 33.079 31.823 0.088 0.000 0.983 65 V HN 0.253 nan 8.190 nan 0.000 0.460 66 H N 5.468 124.566 119.070 0.047 0.000 2.547 66 H HA 0.584 5.137 4.556 -0.006 0.000 0.342 66 H C -1.029 174.241 175.328 -0.097 0.000 1.048 66 H CA -0.608 55.440 56.048 -0.001 0.000 1.204 66 H CB 2.247 32.087 29.762 0.130 0.000 1.493 66 H HN 0.403 nan 8.280 nan 0.000 0.511 67 L N 3.566 124.663 121.223 -0.211 0.000 2.346 67 L HA 0.496 4.827 4.340 -0.015 0.000 0.274 67 L C -0.945 175.648 176.870 -0.461 0.000 1.007 67 L CA -0.661 54.007 54.840 -0.286 0.000 0.818 67 L CB 1.314 43.199 42.059 -0.290 0.000 1.284 67 L HN 0.409 nan 8.230 nan 0.000 0.424 68 F N -0.399 119.509 119.950 -0.070 0.000 2.675 68 F HA 0.546 5.084 4.527 0.018 0.000 0.324 68 F C -0.647 175.076 175.800 -0.128 0.000 1.106 68 F CA -0.740 57.365 58.000 0.175 0.000 0.970 68 F CB 1.733 40.781 39.000 0.079 0.000 1.385 68 F HN 0.265 nan 8.300 nan 0.000 0.489 69 W N 0.335 121.750 121.300 0.191 0.000 2.702 69 W HA 0.367 4.941 4.660 -0.145 0.000 0.331 69 W C 0.746 177.220 176.519 -0.076 0.000 1.049 69 W CA -0.774 56.559 57.345 -0.021 0.000 1.230 69 W CB 2.133 31.555 29.460 -0.063 0.000 1.408 69 W HN 0.721 nan 8.180 nan 0.000 0.492 70 G N 0.991 109.805 108.800 0.024 0.000 2.403 70 G HA2 -0.137 3.814 3.960 -0.015 0.000 0.216 70 G HA3 -0.137 3.814 3.960 -0.015 0.000 0.216 70 G C 0.067 175.067 174.900 0.167 0.000 1.154 70 G CA 1.174 46.341 45.100 0.110 0.000 0.784 70 G HN 0.537 nan 8.290 nan 0.000 0.538 71 D N -1.897 118.607 120.400 0.173 0.000 2.639 71 D HA 0.519 5.150 4.640 -0.015 0.000 0.271 71 D C -1.451 174.920 176.300 0.118 0.000 1.254 71 D CA -0.741 53.333 54.000 0.124 0.000 0.810 71 D CB 1.876 42.753 40.800 0.129 0.000 1.351 71 D HN -0.032 nan 8.370 nan 0.000 0.427 72 E N -0.597 119.634 120.200 0.052 0.000 2.366 72 E HA 0.532 4.874 4.350 -0.015 0.000 0.278 72 E C -1.570 175.059 176.600 0.049 0.000 0.923 72 E CA -0.557 55.849 56.400 0.010 0.000 0.761 72 E CB 1.683 31.316 29.700 -0.111 0.000 1.231 72 E HN 0.331 nan 8.360 nan 0.000 0.443 73 R N 2.044 122.569 120.500 0.042 0.000 2.267 73 R HA 0.245 4.576 4.340 -0.015 0.000 0.319 73 R C -0.796 175.550 176.300 0.077 0.000 1.067 73 R CA -0.309 55.830 56.100 0.065 0.000 0.936 73 R CB 0.193 30.520 30.300 0.043 0.000 1.006 73 R HN 0.419 nan 8.270 nan 0.000 0.452 74 Y N 5.050 125.334 120.300 -0.026 0.000 2.568 74 Y HA 0.267 4.807 4.550 -0.017 0.000 0.338 74 Y C -0.192 175.697 175.900 -0.018 0.000 1.245 74 Y CA -0.366 57.717 58.100 -0.028 0.000 1.667 74 Y CB -0.065 38.381 38.460 -0.024 0.000 1.568 74 Y HN 0.363 nan 8.280 nan 0.000 0.471 75 V N 1.925 121.728 119.914 -0.186 0.000 3.167 75 V HA 0.743 4.854 4.120 -0.015 0.000 0.310 75 V C -2.909 173.059 176.094 -0.210 0.000 1.207 75 V CA -3.400 58.805 62.300 -0.159 0.000 1.059 75 V CB 1.854 33.637 31.823 -0.067 0.000 1.079 75 V HN 0.219 nan 8.190 nan 0.000 0.446 76 P HA 0.108 nan 4.420 nan 0.000 0.266 76 P C 0.523 177.749 177.300 -0.124 0.000 1.193 76 P CA 0.476 63.495 63.100 -0.135 0.000 0.770 76 P CB 0.561 32.208 31.700 -0.089 0.000 0.836 77 E N 2.283 122.410 120.200 -0.121 0.000 2.086 77 E HA -0.267 4.074 4.350 -0.015 0.000 0.200 77 E C 1.110 177.656 176.600 -0.091 0.000 1.012 77 E CA 1.914 58.247 56.400 -0.111 0.000 0.812 77 E CB -0.700 28.942 29.700 -0.096 0.000 0.743 77 E HN 0.386 nan 8.360 nan 0.000 0.453 78 D N 0.293 120.649 120.400 -0.074 0.000 2.328 78 D HA -0.030 4.601 4.640 -0.015 0.000 0.226 78 D C -0.407 175.863 176.300 -0.049 0.000 1.066 78 D CA 0.030 53.995 54.000 -0.058 0.000 0.861 78 D CB -0.123 40.647 40.800 -0.049 0.000 0.912 78 D HN 0.115 nan 8.370 nan 0.000 0.521 79 D N 0.073 120.440 120.400 -0.055 0.000 2.399 79 D HA -0.061 4.570 4.640 -0.015 0.000 0.241 79 D C 0.601 176.882 176.300 -0.032 0.000 1.133 79 D CA -0.016 53.959 54.000 -0.042 0.000 0.890 79 D CB 1.028 41.800 40.800 -0.048 0.000 1.201 79 D HN 0.035 nan 8.370 nan 0.000 0.432 80 D N 1.912 122.301 120.400 -0.018 0.000 2.312 80 D HA -0.087 4.545 4.640 -0.015 0.000 0.211 80 D C 1.153 177.454 176.300 0.001 0.000 0.964 80 D CA 0.632 54.628 54.000 -0.007 0.000 0.877 80 D CB 0.258 41.059 40.800 0.001 0.000 0.924 80 D HN 0.576 nan 8.370 nan 0.000 0.515 81 E N 0.277 120.475 120.200 -0.002 0.000 2.478 81 E HA -0.022 4.319 4.350 -0.015 0.000 0.198 81 E C 0.431 177.034 176.600 0.004 0.000 1.046 81 E CA 0.151 56.556 56.400 0.009 0.000 0.870 81 E CB 0.366 30.071 29.700 0.009 0.000 0.818 81 E HN 0.030 nan 8.360 nan 0.000 0.527 82 R N 1.681 122.169 120.500 -0.020 0.000 2.401 82 R HA 0.070 4.401 4.340 -0.015 0.000 0.299 82 R C 0.704 176.991 176.300 -0.022 0.000 1.064 82 R CA -0.060 56.011 56.100 -0.047 0.000 1.000 82 R CB 0.361 30.608 30.300 -0.088 0.000 0.973 82 R HN 0.130 nan 8.270 nan 0.000 0.438 83 N N 1.906 120.598 118.700 -0.013 0.000 2.166 83 N HA -0.168 4.563 4.740 -0.015 0.000 0.186 83 N C 1.588 177.147 175.510 0.082 0.000 1.019 83 N CA 0.817 53.918 53.050 0.086 0.000 0.856 83 N CB -0.059 38.541 38.487 0.187 0.000 0.993 83 N HN 0.397 nan 8.380 nan 0.000 0.426 84 L N 1.568 122.668 121.223 -0.205 0.000 2.005 84 L HA -0.070 4.261 4.340 -0.015 0.000 0.207 84 L C 2.129 178.948 176.870 -0.085 0.000 1.072 84 L CA 1.820 56.477 54.840 -0.306 0.000 0.744 84 L CB -0.653 41.056 42.059 -0.583 0.000 0.895 84 L HN -0.010 nan 8.230 nan 0.000 0.433 85 K N -1.126 119.222 120.400 -0.088 0.000 2.074 85 K HA -0.231 4.081 4.320 -0.015 0.000 0.209 85 K C 2.137 178.737 176.600 0.000 0.000 1.048 85 K CA 1.742 58.000 56.287 -0.047 0.000 0.926 85 K CB -0.077 32.394 32.500 -0.048 0.000 0.713 85 K HN 0.434 nan 8.250 nan 0.000 0.444 86 Q N -0.065 119.755 119.800 0.032 0.000 2.061 86 Q HA -0.160 4.171 4.340 -0.015 0.000 0.204 86 Q C 2.170 178.224 176.000 0.090 0.000 0.984 86 Q CA 1.708 57.549 55.803 0.063 0.000 0.846 86 Q CB -0.534 28.252 28.738 0.080 0.000 0.902 86 Q HN 0.425 nan 8.270 nan 0.000 0.421 87 A N 1.410 124.321 122.820 0.151 0.000 1.883 87 A HA -0.231 4.080 4.320 -0.015 0.000 0.217 87 A C 2.224 179.861 177.584 0.087 0.000 1.186 87 A CA 1.606 53.755 52.037 0.186 0.000 0.624 87 A CB -0.540 18.718 19.000 0.430 0.000 0.822 87 A HN 0.270 nan 8.150 nan 0.000 0.444 88 R N -1.160 119.366 120.500 0.043 0.000 2.097 88 R HA -0.220 4.112 4.340 -0.015 0.000 0.236 88 R C 2.788 179.012 176.300 -0.126 0.000 1.135 88 R CA 2.303 58.365 56.100 -0.062 0.000 0.934 88 R CB -0.491 29.766 30.300 -0.072 0.000 0.846 88 R HN 0.574 nan 8.270 nan 0.000 0.431 89 R N 0.649 121.123 120.500 -0.045 0.000 2.081 89 R HA -0.020 4.311 4.340 -0.015 0.000 0.235 89 R C 2.234 178.616 176.300 0.137 0.000 1.131 89 R CA 1.808 57.914 56.100 0.012 0.000 0.960 89 R CB -1.429 28.894 30.300 0.038 0.000 0.856 89 R HN 0.462 nan 8.270 nan 0.000 0.436 90 A N -0.824 122.061 122.820 0.108 0.000 1.929 90 A HA 0.338 4.649 4.320 -0.015 0.000 0.216 90 A C 2.106 179.812 177.584 0.204 0.000 1.176 90 A CA 1.773 53.900 52.037 0.149 0.000 0.628 90 A CB -0.031 19.032 19.000 0.105 0.000 0.816 90 A HN 0.641 nan 8.150 nan 0.000 0.444 91 L N -2.649 118.634 121.223 0.100 0.000 2.437 91 L HA 0.338 4.670 4.340 -0.015 0.000 0.188 91 L C 1.676 178.433 176.870 -0.188 0.000 1.123 91 L CA 0.567 55.438 54.840 0.051 0.000 0.981 91 L CB -0.441 41.632 42.059 0.023 0.000 1.935 91 L HN 0.182 nan 8.230 nan 0.000 0.494 92 L N 0.894 121.999 121.223 -0.197 0.000 2.131 92 L HA -0.123 4.209 4.340 -0.015 0.000 0.210 92 L C 1.795 178.467 176.870 -0.329 0.000 1.092 92 L CA 1.188 55.888 54.840 -0.234 0.000 0.759 92 L CB -0.884 41.120 42.059 -0.092 0.000 0.903 92 L HN 0.405 nan 8.230 nan 0.000 0.435 93 N N -0.542 117.876 118.700 -0.470 0.000 2.381 93 N HA -0.135 4.596 4.740 -0.015 0.000 0.182 93 N C 1.503 176.724 175.510 -0.481 0.000 1.025 93 N CA 0.976 53.731 53.050 -0.492 0.000 0.888 93 N CB -0.173 38.002 38.487 -0.521 0.000 0.965 93 N HN 0.507 nan 8.380 nan 0.000 0.438 94 H N -1.088 117.879 119.070 -0.172 0.000 2.586 94 H HA 0.232 4.794 4.556 0.010 0.000 0.273 94 H C 0.614 175.777 175.328 -0.274 0.000 0.997 94 H CA -0.060 55.879 56.048 -0.181 0.000 1.177 94 H CB 0.295 29.970 29.762 -0.145 0.000 1.471 94 H HN -0.016 nan 8.280 nan 0.000 0.538 95 V N -0.744 118.958 119.914 -0.354 0.000 3.074 95 V HA 0.252 4.363 4.120 -0.015 0.000 0.314 95 V C 0.436 176.276 176.094 -0.423 0.000 1.117 95 V CA -1.099 60.842 62.300 -0.598 0.000 1.014 95 V CB 2.742 33.671 31.823 -1.490 0.000 1.057 95 V HN 0.119 nan 8.190 nan 0.000 0.438 96 D N 1.235 121.452 120.400 -0.305 0.000 2.870 96 D HA 0.119 4.750 4.640 -0.015 0.000 0.241 96 D C 0.247 176.537 176.300 -0.016 0.000 1.234 96 D CA -0.131 53.813 54.000 -0.094 0.000 0.844 96 D CB 0.485 41.286 40.800 0.001 0.000 1.051 96 D HN 0.672 nan 8.370 nan 0.000 0.469 97 I N 1.152 121.675 120.570 -0.078 0.000 2.496 97 I HA 0.155 4.316 4.170 -0.015 0.000 0.285 97 I C -2.220 173.864 176.117 -0.055 0.000 1.080 97 I CA -1.837 59.463 61.300 0.001 0.000 1.404 97 I CB 0.951 38.954 38.000 0.006 0.000 1.403 97 I HN -0.154 nan 8.210 nan 0.000 0.539 98 P HA 0.123 nan 4.420 nan 0.000 0.276 98 P C 0.387 177.624 177.300 -0.106 0.000 1.230 98 P CA -0.366 62.689 63.100 -0.074 0.000 0.776 98 P CB 1.065 32.722 31.700 -0.071 0.000 0.888 99 S N 2.277 117.923 115.700 -0.090 0.000 2.382 99 S HA -0.202 4.259 4.470 -0.015 0.000 0.228 99 S C 1.393 175.911 174.600 -0.138 0.000 1.027 99 S CA 1.309 59.447 58.200 -0.102 0.000 0.991 99 S CB -1.133 62.024 63.200 -0.072 0.000 0.823 99 S HN 0.589 nan 8.310 nan 0.000 0.469 100 N N 1.539 120.177 118.700 -0.103 0.000 2.571 100 N HA -0.087 4.644 4.740 -0.015 0.000 0.189 100 N C 1.123 176.538 175.510 -0.159 0.000 1.154 100 N CA 0.671 53.670 53.050 -0.084 0.000 0.907 100 N CB -0.562 37.923 38.487 -0.003 0.000 0.977 100 N HN 0.705 nan 8.380 nan 0.000 0.449 101 Q N -0.435 119.201 119.800 -0.274 0.000 2.246 101 Q HA 0.257 4.589 4.340 -0.015 0.000 0.222 101 Q C -0.495 175.151 176.000 -0.589 0.000 0.851 101 Q CA -0.056 55.538 55.803 -0.349 0.000 0.945 101 Q CB 1.499 29.993 28.738 -0.406 0.000 1.122 101 Q HN 0.138 nan 8.270 nan 0.000 0.508 102 V N 2.328 121.908 119.914 -0.556 0.000 2.394 102 V HA 0.201 4.312 4.120 -0.015 0.000 0.282 102 V C -0.363 175.452 176.094 -0.465 0.000 1.031 102 V CA -0.545 61.532 62.300 -0.371 0.000 0.881 102 V CB 1.046 32.816 31.823 -0.087 0.000 0.982 102 V HN 0.249 nan 8.190 nan 0.000 0.451 103 H N 4.518 123.672 119.070 0.141 0.000 2.541 103 H HA 0.347 4.906 4.556 0.004 0.000 0.246 103 H C -2.680 172.924 175.328 0.460 0.000 1.341 103 H CA -1.933 54.256 56.048 0.234 0.000 1.469 103 H CB 1.356 31.195 29.762 0.129 0.000 1.472 103 H HN 0.465 nan 8.280 nan 0.000 0.503 104 P HA 0.156 nan 4.420 nan 0.000 0.276 104 P C 0.357 177.632 177.300 -0.041 0.000 1.252 104 P CA -0.443 62.523 63.100 -0.223 0.000 0.802 104 P CB 1.225 32.677 31.700 -0.413 0.000 1.035 105 M N 0.677 120.059 119.600 -0.363 0.000 2.359 105 M HA 0.478 4.949 4.480 -0.015 0.000 0.322 105 M C 0.606 176.827 176.300 -0.132 0.000 1.166 105 M CA -0.679 54.404 55.300 -0.362 0.000 1.067 105 M CB 0.995 33.280 32.600 -0.524 0.000 1.523 105 M HN 0.326 nan 8.290 nan 0.000 0.467 106 A N 1.401 124.234 122.820 0.022 0.000 2.406 106 A HA 0.629 4.940 4.320 -0.015 0.000 0.243 106 A C -0.016 177.611 177.584 0.072 0.000 1.082 106 A CA -0.279 51.849 52.037 0.151 0.000 0.786 106 A CB 0.041 19.248 19.000 0.346 0.000 1.029 106 A HN 0.890 nan 8.150 nan 0.000 0.495 107 A N 0.206 122.999 122.820 -0.045 0.000 2.248 107 A HA 0.575 4.886 4.320 -0.015 0.000 0.316 107 A C 1.341 178.561 177.584 -0.606 0.000 1.101 107 A CA 0.218 52.090 52.037 -0.274 0.000 0.875 107 A CB 0.255 19.142 19.000 -0.188 0.000 1.207 107 A HN 1.797 nan 8.150 nan 0.000 0.504 108 S N -0.762 114.439 115.700 -0.831 0.000 2.527 108 S HA -0.037 4.425 4.470 -0.015 0.000 0.222 108 S C 0.345 174.766 174.600 -0.298 0.000 0.985 108 S CA 0.995 58.652 58.200 -0.905 0.000 0.921 108 S CB -0.178 62.612 63.200 -0.683 0.000 0.772 108 S HN 0.761 nan 8.310 nan 0.000 0.529 109 D N 0.441 120.719 120.400 -0.204 0.000 2.593 109 D HA 0.350 4.981 4.640 -0.015 0.000 0.241 109 D C 0.709 176.969 176.300 -0.067 0.000 1.257 109 D CA -0.272 53.667 54.000 -0.100 0.000 0.828 109 D CB -0.071 40.675 40.800 -0.091 0.000 1.049 109 D HN 0.352 nan 8.370 nan 0.000 0.490 110 G N -0.085 108.688 108.800 -0.045 0.000 2.940 110 G HA2 0.143 4.094 3.960 -0.015 0.000 0.164 110 G HA3 0.143 4.094 3.960 -0.015 0.000 0.164 110 G C 0.421 175.285 174.900 -0.059 0.000 1.326 110 G CA -0.426 44.654 45.100 -0.032 0.000 1.020 110 G HN -0.066 nan 8.290 nan 0.000 0.586 111 D N -0.369 119.929 120.400 -0.170 0.000 2.403 111 D HA -0.009 4.622 4.640 -0.015 0.000 0.227 111 D C 1.244 177.203 176.300 -0.569 0.000 0.995 111 D CA 0.819 54.571 54.000 -0.414 0.000 0.928 111 D CB 0.014 40.445 40.800 -0.615 0.000 0.887 111 D HN 0.251 nan 8.370 nan 0.000 0.529 112 F N -0.602 119.394 119.950 0.075 0.000 2.706 112 F HA 0.267 4.783 4.527 -0.019 0.000 0.308 112 F C 1.978 177.849 175.800 0.119 0.000 1.095 112 F CA 0.015 58.081 58.000 0.111 0.000 1.244 112 F CB 0.278 39.379 39.000 0.168 0.000 1.063 112 F HN -0.049 nan 8.300 nan 0.000 0.582 113 G N 1.259 110.175 108.800 0.194 0.000 2.634 113 G HA2 -0.360 3.591 3.960 -0.015 0.000 0.309 113 G HA3 -0.360 3.591 3.960 -0.015 0.000 0.309 113 G C 1.382 176.425 174.900 0.238 0.000 1.265 113 G CA 0.172 45.356 45.100 0.140 0.000 0.998 113 G HN 0.563 nan 8.290 nan 0.000 0.551 114 G N -0.158 108.762 108.800 0.201 0.000 3.026 114 G HA2 0.297 4.248 3.960 -0.015 0.000 0.208 114 G HA3 0.297 4.248 3.960 -0.015 0.000 0.208 114 G C 0.560 175.595 174.900 0.225 0.000 1.169 114 G CA 1.164 46.415 45.100 0.251 0.000 0.788 114 G HN 0.708 nan 8.290 nan 0.000 0.533 115 D N 1.001 121.535 120.400 0.223 0.000 2.608 115 D HA 0.084 4.716 4.640 -0.015 0.000 0.224 115 D C 1.809 178.095 176.300 -0.024 0.000 1.123 115 D CA -0.533 53.538 54.000 0.118 0.000 1.030 115 D CB 0.137 41.031 40.800 0.158 0.000 1.093 115 D HN 0.013 nan 8.370 nan 0.000 0.497 116 L N 2.345 123.429 121.223 -0.233 0.000 2.034 116 L HA -0.248 4.083 4.340 -0.015 0.000 0.217 116 L C 1.413 178.062 176.870 -0.367 0.000 1.077 116 L CA 1.991 56.471 54.840 -0.600 0.000 0.769 116 L CB -0.258 41.490 42.059 -0.517 0.000 0.890 116 L HN 0.208 nan 8.230 nan 0.000 0.435 117 D N -0.465 119.818 120.400 -0.196 0.000 2.097 117 D HA -0.149 4.482 4.640 -0.015 0.000 0.195 117 D C 2.179 178.398 176.300 -0.136 0.000 0.989 117 D CA 1.613 55.532 54.000 -0.135 0.000 0.827 117 D CB -0.312 40.446 40.800 -0.070 0.000 0.966 117 D HN 0.523 nan 8.370 nan 0.000 0.456 118 A N 0.880 123.635 122.820 -0.107 0.000 1.969 118 A HA 0.014 4.326 4.320 -0.015 0.000 0.218 118 A C 2.279 179.623 177.584 -0.400 0.000 1.169 118 A CA 1.949 53.931 52.037 -0.091 0.000 0.635 118 A CB -0.556 18.509 19.000 0.108 0.000 0.810 118 A HN 0.230 nan 8.150 nan 0.000 0.445 119 A N -0.135 122.316 122.820 -0.615 0.000 1.930 119 A HA 0.211 4.522 4.320 -0.015 0.000 0.217 119 A C 2.457 179.757 177.584 -0.473 0.000 1.175 119 A CA 1.847 53.289 52.037 -0.991 0.000 0.627 119 A CB -0.862 17.781 19.000 -0.594 0.000 0.815 119 A HN 0.971 nan 8.150 nan 0.000 0.443 120 A N -0.506 122.139 122.820 -0.291 0.000 1.898 120 A HA 0.009 4.320 4.320 -0.015 0.000 0.216 120 A C 2.114 179.669 177.584 -0.048 0.000 1.181 120 A CA 1.625 53.588 52.037 -0.124 0.000 0.620 120 A CB -0.549 18.386 19.000 -0.108 0.000 0.819 120 A HN 0.687 nan 8.150 nan 0.000 0.442 121 L N -0.387 120.785 121.223 -0.086 0.000 2.093 121 L HA 0.034 4.366 4.340 -0.015 0.000 0.208 121 L C 2.560 179.424 176.870 -0.010 0.000 1.085 121 L CA 1.976 56.797 54.840 -0.031 0.000 0.755 121 L CB -0.564 41.480 42.059 -0.024 0.000 0.904 121 L HN 0.307 nan 8.230 nan 0.000 0.435 122 A N -1.551 121.232 122.820 -0.063 0.000 1.969 122 A HA -0.251 4.061 4.320 -0.015 0.000 0.218 122 A C 2.202 179.840 177.584 0.091 0.000 1.169 122 A CA 1.615 53.666 52.037 0.023 0.000 0.635 122 A CB -1.008 17.985 19.000 -0.012 0.000 0.810 122 A HN 0.596 nan 8.150 nan 0.000 0.445 123 Y N 1.349 121.625 120.300 -0.040 0.000 2.263 123 Y HA -0.126 4.409 4.550 -0.025 0.000 0.292 123 Y C 2.333 178.266 175.900 0.055 0.000 1.130 123 Y CA 1.753 59.875 58.100 0.038 0.000 1.179 123 Y CB -0.101 38.385 38.460 0.042 0.000 0.998 123 Y HN 0.634 nan 8.280 nan 0.000 0.532 124 E N -1.253 118.979 120.200 0.053 0.000 2.347 124 E HA -0.173 4.168 4.350 -0.015 0.000 0.196 124 E C 1.644 178.214 176.600 -0.050 0.000 1.008 124 E CA 0.782 57.174 56.400 -0.013 0.000 0.852 124 E CB -0.185 29.529 29.700 0.023 0.000 0.783 124 E HN 0.399 nan 8.360 nan 0.000 0.505 125 Q N 0.858 120.640 119.800 -0.029 0.000 2.137 125 Q HA -0.019 4.312 4.340 -0.015 0.000 0.198 125 Q C 2.482 178.450 176.000 -0.054 0.000 0.960 125 Q CA 0.826 56.616 55.803 -0.022 0.000 0.847 125 Q CB -0.237 28.514 28.738 0.022 0.000 0.915 125 Q HN 0.255 nan 8.270 nan 0.000 0.448 126 V N 1.507 121.363 119.914 -0.096 0.000 2.287 126 V HA -0.259 3.852 4.120 -0.015 0.000 0.248 126 V C 2.426 178.401 176.094 -0.198 0.000 1.053 126 V CA 1.531 63.744 62.300 -0.145 0.000 1.027 126 V CB -0.681 31.007 31.823 -0.226 0.000 0.646 126 V HN 0.263 nan 8.190 nan 0.000 0.447 127 L N 0.071 121.130 121.223 -0.273 0.000 2.046 127 L HA -0.158 4.173 4.340 -0.015 0.000 0.208 127 L C 2.721 179.489 176.870 -0.171 0.000 1.077 127 L CA 1.615 56.317 54.840 -0.229 0.000 0.747 127 L CB -0.887 41.048 42.059 -0.207 0.000 0.896 127 L HN 0.365 nan 8.230 nan 0.000 0.432 128 A N 0.052 122.797 122.820 -0.124 0.000 1.972 128 A HA -0.116 4.195 4.320 -0.015 0.000 0.219 128 A C 2.530 180.069 177.584 -0.074 0.000 1.169 128 A CA 1.636 53.617 52.037 -0.094 0.000 0.635 128 A CB -0.565 18.397 19.000 -0.063 0.000 0.810 128 A HN 0.404 nan 8.150 nan 0.000 0.446 129 A N -0.651 122.133 122.820 -0.060 0.000 1.898 129 A HA -0.015 4.296 4.320 -0.015 0.000 0.216 129 A C 2.311 179.876 177.584 -0.032 0.000 1.181 129 A CA 1.802 53.820 52.037 -0.032 0.000 0.620 129 A CB -0.713 18.283 19.000 -0.007 0.000 0.819 129 A HN 0.427 nan 8.150 nan 0.000 0.442 130 S N -0.143 115.525 115.700 -0.052 0.000 2.515 130 S HA 0.318 4.779 4.470 -0.015 0.000 0.231 130 S C 1.021 175.573 174.600 -0.080 0.000 0.987 130 S CA 0.374 58.558 58.200 -0.027 0.000 0.936 130 S CB -0.457 62.764 63.200 0.035 0.000 0.766 130 S HN 0.743 nan 8.310 nan 0.000 0.528 131 A N 1.451 124.199 122.820 -0.120 0.000 2.322 131 A HA 0.729 5.040 4.320 -0.015 0.000 0.269 131 A C 0.557 178.075 177.584 -0.110 0.000 1.094 131 A CA -0.391 51.551 52.037 -0.157 0.000 0.807 131 A CB 0.053 18.952 19.000 -0.169 0.000 1.047 131 A HN 0.421 nan 8.150 nan 0.000 0.487 132 A N 2.422 125.170 122.820 -0.119 0.000 2.520 132 A HA 0.480 4.792 4.320 -0.015 0.000 0.235 132 A C -2.079 175.462 177.584 -0.071 0.000 1.065 132 A CA -0.820 51.166 52.037 -0.086 0.000 0.764 132 A CB -0.740 18.207 19.000 -0.088 0.000 1.002 132 A HN 0.655 nan 8.150 nan 0.000 0.502 133 P HA 0.174 nan 4.420 nan 0.000 0.261 133 P C 0.911 178.183 177.300 -0.046 0.000 1.183 133 P CA 1.616 64.690 63.100 -0.042 0.000 0.761 133 P CB 0.500 32.182 31.700 -0.030 0.000 0.785 134 G N 2.177 110.949 108.800 -0.046 0.000 2.213 134 G HA2 -0.157 3.795 3.960 -0.015 0.000 0.226 134 G HA3 -0.157 3.795 3.960 -0.015 0.000 0.226 134 G C -0.223 174.643 174.900 -0.056 0.000 0.992 134 G CA -0.275 44.798 45.100 -0.045 0.000 0.632 134 G HN 0.522 nan 8.290 nan 0.000 0.511 135 D N 0.583 120.938 120.400 -0.074 0.000 2.229 135 D HA 0.521 5.153 4.640 -0.015 0.000 0.249 135 D C -0.882 175.359 176.300 -0.099 0.000 1.027 135 D CA -1.365 52.578 54.000 -0.095 0.000 0.923 135 D CB 1.756 42.479 40.800 -0.128 0.000 1.174 135 D HN 0.105 nan 8.370 nan 0.000 0.443 136 P HA 0.131 nan 4.420 nan 0.000 0.227 136 P C -0.394 176.827 177.300 -0.133 0.000 1.161 136 P CA 0.455 63.500 63.100 -0.093 0.000 0.788 136 P CB 0.743 32.401 31.700 -0.070 0.000 0.822 137 A N -0.855 121.842 122.820 -0.204 0.000 2.599 137 A HA 0.659 4.970 4.320 -0.015 0.000 0.290 137 A C -3.148 174.146 177.584 -0.483 0.000 1.101 137 A CA -1.546 50.297 52.037 -0.323 0.000 0.674 137 A CB 0.534 19.353 19.000 -0.302 0.000 1.277 137 A HN -0.234 nan 8.150 nan 0.000 0.419 138 P HA 0.187 nan 4.420 nan 0.000 0.272 138 P C -0.826 175.913 177.300 -0.934 0.000 1.230 138 P CA -0.331 62.332 63.100 -0.730 0.000 0.788 138 P CB 0.343 31.598 31.700 -0.742 0.000 0.949 139 N N 1.952 120.327 118.700 -0.541 0.000 2.663 139 N HA 0.136 4.868 4.740 -0.015 0.000 0.250 139 N C -0.341 174.988 175.510 -0.300 0.000 1.129 139 N CA 0.044 52.853 53.050 -0.401 0.000 0.995 139 N CB -0.613 37.746 38.487 -0.213 0.000 1.324 139 N HN 0.268 nan 8.380 nan 0.000 0.512 140 F N 0.696 120.564 119.950 -0.138 0.000 2.595 140 F HA 0.004 4.525 4.527 -0.010 0.000 0.359 140 F C 1.921 177.667 175.800 -0.091 0.000 1.147 140 F CA -0.106 57.816 58.000 -0.129 0.000 1.341 140 F CB 0.654 39.564 39.000 -0.149 0.000 1.104 140 F HN 0.286 nan 8.300 nan 0.000 0.603 141 D N 0.684 121.149 120.400 0.108 0.000 2.149 141 D HA 0.026 4.657 4.640 -0.015 0.000 0.206 141 D C -0.009 176.257 176.300 -0.056 0.000 0.967 141 D CA 1.410 55.419 54.000 0.014 0.000 0.848 141 D CB 0.330 41.125 40.800 -0.008 0.000 0.998 141 D HN 0.116 nan 8.370 nan 0.000 0.474 142 V N 1.066 120.896 119.914 -0.140 0.000 2.623 142 V HA 0.132 4.243 4.120 -0.015 0.000 0.304 142 V C -0.708 175.211 176.094 -0.291 0.000 1.054 142 V CA -0.869 61.219 62.300 -0.354 0.000 0.882 142 V CB 2.511 33.884 31.823 -0.749 0.000 1.002 142 V HN 0.190 nan 8.190 nan 0.000 0.424 143 H N 5.464 124.340 119.070 -0.324 0.000 2.556 143 H HA 0.576 5.128 4.556 -0.006 0.000 0.310 143 H C -0.767 174.383 175.328 -0.297 0.000 1.057 143 H CA -0.437 55.429 56.048 -0.303 0.000 1.264 143 H CB 1.180 30.812 29.762 -0.217 0.000 1.404 143 H HN 0.549 nan 8.280 nan 0.000 0.462 144 L N 5.978 127.202 121.223 0.002 0.000 2.395 144 L HA 0.366 4.697 4.340 -0.015 0.000 0.269 144 L C -0.174 176.763 176.870 0.112 0.000 1.133 144 L CA -0.424 54.420 54.840 0.007 0.000 0.812 144 L CB 0.831 42.840 42.059 -0.083 0.000 1.125 144 L HN 0.419 nan 8.230 nan 0.000 0.452 145 L N 1.185 122.415 121.223 0.011 0.000 2.466 145 L HA 0.605 4.936 4.340 -0.015 0.000 0.258 145 L C 0.055 176.890 176.870 -0.059 0.000 0.973 145 L CA -0.589 54.218 54.840 -0.055 0.000 0.826 145 L CB 2.141 44.090 42.059 -0.183 0.000 1.372 145 L HN 0.654 nan 8.230 nan 0.000 0.409 146 G N 1.279 110.038 108.800 -0.068 0.000 2.511 146 G HA2 0.744 4.695 3.960 -0.015 0.000 0.316 146 G HA3 0.744 4.695 3.960 -0.015 0.000 0.316 146 G C -1.131 173.677 174.900 -0.154 0.000 1.210 146 G CA -0.476 44.579 45.100 -0.075 0.000 0.969 146 G HN 0.480 nan 8.290 nan 0.000 0.492 147 M N 0.246 119.767 119.600 -0.132 0.000 2.457 147 M HA 0.550 5.021 4.480 -0.015 0.000 0.300 147 M C 0.157 176.350 176.300 -0.178 0.000 1.141 147 M CA -0.616 54.572 55.300 -0.186 0.000 0.901 147 M CB 2.047 34.636 32.600 -0.018 0.000 1.687 147 M HN 0.709 nan 8.290 nan 0.000 0.449 148 G N 2.289 110.913 108.800 -0.293 0.000 2.522 148 G HA2 0.538 4.489 3.960 -0.015 0.000 0.304 148 G HA3 0.538 4.489 3.960 -0.015 0.000 0.304 148 G C -2.322 172.617 174.900 0.065 0.000 1.210 148 G CA -1.159 43.924 45.100 -0.029 0.000 0.960 148 G HN 0.541 nan 8.290 nan 0.000 0.497 149 P HA -0.057 nan 4.420 nan 0.000 0.228 149 P C 0.961 178.315 177.300 0.090 0.000 1.151 149 P CA 0.934 64.086 63.100 0.087 0.000 0.770 149 P CB 0.376 32.127 31.700 0.084 0.000 0.786 150 E N -0.520 119.756 120.200 0.126 0.000 2.481 150 E HA 0.126 4.467 4.350 -0.015 0.000 0.198 150 E C 1.177 177.833 176.600 0.094 0.000 1.027 150 E CA 0.550 57.017 56.400 0.112 0.000 0.900 150 E CB -0.815 28.971 29.700 0.143 0.000 0.993 150 E HN 0.205 nan 8.360 nan 0.000 0.482 151 G N 2.317 111.159 108.800 0.071 0.000 2.175 151 G HA2 -0.297 3.655 3.960 -0.015 0.000 0.244 151 G HA3 -0.297 3.655 3.960 -0.015 0.000 0.244 151 G C 0.215 175.104 174.900 -0.018 0.000 0.982 151 G CA 0.274 45.401 45.100 0.045 0.000 0.641 151 G HN 0.753 nan 8.290 nan 0.000 0.527 152 H N 1.250 120.236 119.070 -0.139 0.000 2.848 152 H HA 0.501 5.047 4.556 -0.016 0.000 0.341 152 H C 0.258 175.426 175.328 -0.266 0.000 1.060 152 H CA 0.541 56.382 56.048 -0.345 0.000 1.444 152 H CB 0.998 30.216 29.762 -0.905 0.000 1.446 152 H HN 0.636 nan 8.280 nan 0.000 0.583 153 I N 0.681 121.062 120.570 -0.315 0.000 2.892 153 I HA 0.357 4.518 4.170 -0.015 0.000 0.306 153 I C 0.184 176.221 176.117 -0.133 0.000 1.078 153 I CA -0.960 60.159 61.300 -0.300 0.000 1.032 153 I CB 1.144 39.007 38.000 -0.229 0.000 1.229 153 I HN 0.802 nan 8.210 nan 0.000 0.435 154 N N 2.873 121.526 118.700 -0.079 0.000 1.194 154 N HA -0.273 4.458 4.740 -0.015 0.000 0.131 154 N C 0.483 176.069 175.510 0.126 0.000 0.688 154 N CA 2.101 55.178 53.050 0.046 0.000 0.927 154 N CB -1.201 37.322 38.487 0.059 0.000 1.224 154 N HN 0.807 nan 8.380 nan 0.000 0.529 155 S N 0.430 116.208 115.700 0.131 0.000 2.661 155 S HA 0.449 4.910 4.470 -0.015 0.000 0.245 155 S C -0.355 174.353 174.600 0.180 0.000 1.117 155 S CA -0.356 57.964 58.200 0.200 0.000 1.091 155 S CB 0.073 63.425 63.200 0.252 0.000 0.887 155 S HN 0.254 nan 8.310 nan 0.000 0.491 156 L N 1.970 123.208 121.223 0.025 0.000 2.255 156 L HA 0.559 4.890 4.340 -0.015 0.000 0.289 156 L C -0.631 176.193 176.870 -0.076 0.000 1.046 156 L CA -0.328 54.541 54.840 0.048 0.000 0.816 156 L CB 0.204 42.278 42.059 0.026 0.000 1.197 156 L HN 0.209 nan 8.230 nan 0.000 0.427 157 F N 3.032 123.027 119.950 0.075 0.000 2.450 157 F HA 0.513 5.031 4.527 -0.015 0.000 0.328 157 F C -1.835 174.014 175.800 0.082 0.000 1.068 157 F CA -2.469 55.570 58.000 0.065 0.000 1.007 157 F CB 0.804 39.793 39.000 -0.018 0.000 1.251 157 F HN 0.265 nan 8.300 nan 0.000 0.492 158 P HA -0.003 nan 4.420 nan 0.000 0.264 158 P C -0.367 177.104 177.300 0.285 0.000 1.183 158 P CA 0.949 64.178 63.100 0.216 0.000 0.763 158 P CB 0.039 31.790 31.700 0.084 0.000 0.807 159 H N -1.662 117.458 119.070 0.083 0.000 3.631 159 H HA -0.178 4.369 4.556 -0.015 0.000 0.202 159 H C 0.412 175.776 175.328 0.061 0.000 1.029 159 H CA 0.480 56.566 56.048 0.062 0.000 1.208 159 H CB -1.565 28.227 29.762 0.051 0.000 1.124 159 H HN 0.611 nan 8.280 nan 0.000 0.329 160 S N 1.240 117.059 115.700 0.199 0.000 2.585 160 S HA 0.151 4.612 4.470 -0.015 0.000 0.273 160 S C -1.515 173.143 174.600 0.096 0.000 1.339 160 S CA -0.756 57.527 58.200 0.139 0.000 1.028 160 S CB 1.870 65.169 63.200 0.166 0.000 0.906 160 S HN -0.092 nan 8.310 nan 0.000 0.528 161 P HA 0.011 nan 4.420 nan 0.000 0.218 161 P C 1.607 178.939 177.300 0.053 0.000 1.149 161 P CA 1.533 64.662 63.100 0.049 0.000 0.817 161 P CB -0.219 31.502 31.700 0.035 0.000 0.785 162 A N -0.270 122.592 122.820 0.069 0.000 1.873 162 A HA -0.219 4.092 4.320 -0.015 0.000 0.218 162 A C 2.403 180.030 177.584 0.071 0.000 1.193 162 A CA 2.185 54.267 52.037 0.074 0.000 0.629 162 A CB -1.753 17.309 19.000 0.102 0.000 0.826 162 A HN 0.156 nan 8.150 nan 0.000 0.447 163 V N -0.513 119.451 119.914 0.083 0.000 2.759 163 V HA -0.113 3.998 4.120 -0.015 0.000 0.256 163 V C 1.966 178.090 176.094 0.051 0.000 1.080 163 V CA 1.538 63.879 62.300 0.068 0.000 1.101 163 V CB -0.378 31.495 31.823 0.083 0.000 0.698 163 V HN 0.452 nan 8.190 nan 0.000 0.477 164 L N -0.102 121.149 121.223 0.047 0.000 2.446 164 L HA 0.238 4.569 4.340 -0.015 0.000 0.219 164 L C 1.144 178.029 176.870 0.026 0.000 1.116 164 L CA 0.504 55.363 54.840 0.031 0.000 0.844 164 L CB -1.143 40.931 42.059 0.024 0.000 0.970 164 L HN 0.390 nan 8.230 nan 0.000 0.457 165 E N 0.313 120.531 120.200 0.031 0.000 2.558 165 E HA -0.093 4.249 4.350 -0.015 0.000 0.255 165 E C 1.082 177.696 176.600 0.023 0.000 0.968 165 E CA 0.595 57.011 56.400 0.027 0.000 0.939 165 E CB 0.507 30.226 29.700 0.032 0.000 0.921 165 E HN 0.233 nan 8.360 nan 0.000 0.477 166 S N 1.542 117.252 115.700 0.017 0.000 2.666 166 S HA 0.145 4.606 4.470 -0.015 0.000 0.239 166 S C 0.919 175.525 174.600 0.009 0.000 1.031 166 S CA 0.101 58.309 58.200 0.013 0.000 1.015 166 S CB 0.601 63.806 63.200 0.010 0.000 0.981 166 S HN 0.405 nan 8.310 nan 0.000 0.547 167 T N 1.405 115.965 114.554 0.010 0.000 3.075 167 T HA 0.337 4.679 4.350 -0.015 0.000 0.251 167 T C 0.497 175.202 174.700 0.007 0.000 0.979 167 T CA -0.150 61.953 62.100 0.005 0.000 1.033 167 T CB 0.308 69.178 68.868 0.003 0.000 1.104 167 T HN 0.243 nan 8.240 nan 0.000 0.473 168 R N 1.349 121.858 120.500 0.015 0.000 2.490 168 R HA 0.341 4.672 4.340 -0.015 0.000 0.278 168 R C 0.864 177.183 176.300 0.033 0.000 1.069 168 R CA -0.271 55.840 56.100 0.020 0.000 1.080 168 R CB 0.578 30.891 30.300 0.022 0.000 1.030 168 R HN 0.153 nan 8.270 nan 0.000 0.491 169 M N 0.766 120.390 119.600 0.039 0.000 2.388 169 M HA 0.084 4.555 4.480 -0.015 0.000 0.265 169 M C 0.328 176.692 176.300 0.107 0.000 1.088 169 M CA 0.924 56.264 55.300 0.067 0.000 1.134 169 M CB 0.116 32.748 32.600 0.053 0.000 1.384 169 M HN 0.239 nan 8.290 nan 0.000 0.447 170 V N 1.055 121.028 119.914 0.098 0.000 2.686 170 V HA 0.578 4.690 4.120 -0.015 0.000 0.306 170 V C -0.363 175.771 176.094 0.068 0.000 1.065 170 V CA -1.222 61.152 62.300 0.123 0.000 0.894 170 V CB 2.155 34.093 31.823 0.193 0.000 1.004 170 V HN 0.098 nan 8.190 nan 0.000 0.424 171 V N 1.089 121.035 119.914 0.054 0.000 3.074 171 V HA 1.047 5.158 4.120 -0.015 0.000 0.314 171 V C 0.105 176.195 176.094 -0.006 0.000 1.117 171 V CA -0.948 61.364 62.300 0.020 0.000 1.014 171 V CB 1.904 33.742 31.823 0.026 0.000 1.057 171 V HN 1.182 nan 8.190 nan 0.000 0.438 172 A N 1.594 124.390 122.820 -0.039 0.000 2.327 172 A HA 0.800 5.112 4.320 -0.015 0.000 0.283 172 A C -0.417 177.143 177.584 -0.040 0.000 1.127 172 A CA -0.558 51.431 52.037 -0.079 0.000 0.810 172 A CB 1.078 20.002 19.000 -0.127 0.000 1.066 172 A HN 1.354 nan 8.150 nan 0.000 0.492 173 V N 2.731 122.624 119.914 -0.035 0.000 2.407 173 V HA 0.253 4.365 4.120 -0.015 0.000 0.291 173 V C -0.272 175.801 176.094 -0.035 0.000 1.018 173 V CA -0.053 62.243 62.300 -0.008 0.000 0.842 173 V CB 1.535 33.388 31.823 0.049 0.000 0.996 173 V HN 1.081 nan 8.190 nan 0.000 0.426 174 D N 1.637 122.013 120.400 -0.041 0.000 2.369 174 D HA 0.043 4.674 4.640 -0.015 0.000 0.211 174 D C 0.495 176.765 176.300 -0.050 0.000 1.077 174 D CA 0.057 54.031 54.000 -0.043 0.000 0.842 174 D CB 0.375 41.150 40.800 -0.040 0.000 0.947 174 D HN 0.572 nan 8.370 nan 0.000 0.509 175 D N -0.736 119.620 120.400 -0.074 0.000 2.692 175 D HA 0.075 4.706 4.640 -0.015 0.000 0.290 175 D C -0.267 175.906 176.300 -0.212 0.000 1.455 175 D CA -0.527 53.407 54.000 -0.110 0.000 0.796 175 D CB -0.538 40.210 40.800 -0.086 0.000 1.131 175 D HN -0.012 nan 8.370 nan 0.000 0.467 176 S N 1.908 117.460 115.700 -0.247 0.000 2.563 176 S HA 0.078 4.540 4.470 -0.015 0.000 0.294 176 S C -0.993 173.311 174.600 -0.494 0.000 1.279 176 S CA -0.548 57.349 58.200 -0.506 0.000 1.069 176 S CB 0.924 63.937 63.200 -0.311 0.000 0.828 176 S HN 0.069 nan 8.310 nan 0.000 0.497 177 P HA -0.015 nan 4.420 nan 0.000 0.223 177 P C -0.064 177.077 177.300 -0.265 0.000 1.151 177 P CA 0.849 63.708 63.100 -0.401 0.000 0.787 177 P CB 0.088 31.560 31.700 -0.379 0.000 0.788 178 K N 1.252 121.472 120.400 -0.300 0.000 2.213 178 K HA 0.344 4.655 4.320 -0.015 0.000 0.270 178 K C -2.525 174.043 176.600 -0.054 0.000 1.002 178 K CA -2.752 53.485 56.287 -0.084 0.000 0.868 178 K CB 1.329 33.861 32.500 0.053 0.000 1.093 178 K HN -0.152 nan 8.250 nan 0.000 0.454 179 P HA 0.107 nan 4.420 nan 0.000 0.271 179 P C -2.573 174.742 177.300 0.025 0.000 1.218 179 P CA -1.130 61.966 63.100 -0.007 0.000 0.780 179 P CB -0.009 31.690 31.700 -0.002 0.000 0.901 180 P HA 0.210 nan 4.420 nan 0.000 0.277 180 P C -2.020 175.283 177.300 0.004 0.000 1.240 180 P CA -1.886 61.223 63.100 0.016 0.000 0.798 180 P CB 0.143 31.860 31.700 0.029 0.000 0.979 181 P HA -0.027 nan 4.420 nan 0.000 0.221 181 P C 0.211 177.501 177.300 -0.017 0.000 1.150 181 P CA 1.153 64.230 63.100 -0.039 0.000 0.800 181 P CB 0.474 32.151 31.700 -0.038 0.000 0.787 182 R N 0.449 120.969 120.500 0.032 0.000 2.265 182 R HA 0.535 4.866 4.340 -0.015 0.000 0.319 182 R C 0.093 176.444 176.300 0.085 0.000 1.006 182 R CA -0.347 55.785 56.100 0.053 0.000 0.880 182 R CB 1.209 31.581 30.300 0.120 0.000 1.077 182 R HN 0.019 nan 8.270 nan 0.000 0.454 183 R N 1.887 122.412 120.500 0.042 0.000 2.739 183 R HA 0.501 4.832 4.340 -0.015 0.000 0.271 183 R C -0.877 175.422 176.300 -0.002 0.000 1.010 183 R CA -0.633 55.504 56.100 0.061 0.000 0.897 183 R CB 1.894 32.252 30.300 0.097 0.000 1.236 183 R HN 0.438 nan 8.270 nan 0.000 0.466 184 I N 0.424 120.995 120.570 0.001 0.000 2.441 184 I HA 0.515 4.676 4.170 -0.015 0.000 0.295 184 I C -0.303 175.818 176.117 0.006 0.000 0.994 184 I CA -0.580 60.696 61.300 -0.041 0.000 1.144 184 I CB 2.215 40.160 38.000 -0.093 0.000 1.314 184 I HN 0.485 nan 8.210 nan 0.000 0.445 185 T N 6.283 120.857 114.554 0.033 0.000 2.956 185 T HA 0.482 4.823 4.350 -0.015 0.000 0.312 185 T C -0.666 174.098 174.700 0.107 0.000 1.151 185 T CA -0.562 61.585 62.100 0.078 0.000 1.024 185 T CB 1.114 70.040 68.868 0.096 0.000 1.140 185 T HN 0.329 nan 8.240 nan 0.000 0.473 186 L N 3.955 125.263 121.223 0.143 0.000 2.467 186 L HA 0.387 4.718 4.340 -0.015 0.000 0.270 186 L C 1.443 178.386 176.870 0.120 0.000 1.205 186 L CA -0.483 54.458 54.840 0.168 0.000 0.828 186 L CB 0.814 43.005 42.059 0.220 0.000 1.101 186 L HN 0.879 nan 8.230 nan 0.000 0.479 187 T N -1.530 113.088 114.554 0.107 0.000 2.923 187 T HA 0.381 4.722 4.350 -0.015 0.000 0.281 187 T C 1.307 176.040 174.700 0.057 0.000 0.995 187 T CA -0.903 61.240 62.100 0.072 0.000 0.985 187 T CB 1.126 70.032 68.868 0.062 0.000 1.114 187 T HN 0.448 nan 8.240 nan 0.000 0.548 188 L N 0.465 121.709 121.223 0.034 0.000 2.042 188 L HA -0.003 4.328 4.340 -0.015 0.000 0.210 188 L C -0.538 176.350 176.870 0.030 0.000 1.076 188 L CA 1.401 56.252 54.840 0.018 0.000 0.749 188 L CB -1.693 40.374 42.059 0.013 0.000 0.893 188 L HN 0.522 nan 8.230 nan 0.000 0.432 189 P HA -0.167 nan 4.420 nan 0.000 0.216 189 P C 1.436 178.767 177.300 0.052 0.000 1.150 189 P CA 1.752 64.870 63.100 0.031 0.000 0.837 189 P CB 0.002 31.715 31.700 0.021 0.000 0.786 190 A N -0.633 122.241 122.820 0.092 0.000 1.873 190 A HA -0.158 4.154 4.320 -0.015 0.000 0.215 190 A C 2.204 179.947 177.584 0.265 0.000 1.186 190 A CA 1.361 53.505 52.037 0.179 0.000 0.616 190 A CB -1.592 17.540 19.000 0.220 0.000 0.823 190 A HN 0.097 nan 8.150 nan 0.000 0.442 191 I N -0.478 120.196 120.570 0.174 0.000 2.208 191 I HA -0.316 3.845 4.170 -0.015 0.000 0.245 191 I C 2.549 178.723 176.117 0.095 0.000 1.097 191 I CA 1.562 62.928 61.300 0.111 0.000 1.363 191 I CB -0.336 37.603 38.000 -0.102 0.000 1.051 191 I HN 0.422 nan 8.210 nan 0.000 0.413 192 Q N 0.085 119.919 119.800 0.058 0.000 2.488 192 Q HA -0.056 4.276 4.340 -0.015 0.000 0.211 192 Q C 2.058 178.079 176.000 0.035 0.000 0.967 192 Q CA 0.455 56.279 55.803 0.034 0.000 0.926 192 Q CB 0.051 28.799 28.738 0.016 0.000 0.992 192 Q HN 0.452 nan 8.270 nan 0.000 0.506 193 R N 0.099 120.628 120.500 0.049 0.000 2.189 193 R HA 0.049 4.380 4.340 -0.015 0.000 0.218 193 R C 0.447 176.752 176.300 0.008 0.000 1.074 193 R CA 0.198 56.286 56.100 -0.019 0.000 0.991 193 R CB 0.157 30.377 30.300 -0.135 0.000 0.883 193 R HN 0.024 nan 8.270 nan 0.000 0.457 194 S N 0.911 116.691 115.700 0.134 0.000 2.549 194 S HA 0.118 4.579 4.470 -0.015 0.000 0.283 194 S C 0.979 175.621 174.600 0.070 0.000 1.320 194 S CA -0.334 57.962 58.200 0.160 0.000 1.058 194 S CB 1.465 64.797 63.200 0.221 0.000 0.882 194 S HN 0.238 nan 8.310 nan 0.000 0.498 195 R N 1.433 121.963 120.500 0.049 0.000 2.091 195 R HA -0.069 4.263 4.340 -0.015 0.000 0.238 195 R C 0.208 176.546 176.300 0.064 0.000 1.136 195 R CA 1.212 57.336 56.100 0.040 0.000 0.959 195 R CB 0.050 30.369 30.300 0.031 0.000 0.856 195 R HN 0.683 nan 8.270 nan 0.000 0.437 196 E N -0.297 119.941 120.200 0.063 0.000 2.314 196 E HA 0.362 4.703 4.350 -0.015 0.000 0.272 196 E C -1.536 175.095 176.600 0.052 0.000 0.884 196 E CA -0.618 55.852 56.400 0.116 0.000 0.753 196 E CB 3.123 32.964 29.700 0.235 0.000 1.213 196 E HN -0.194 nan 8.360 nan 0.000 0.432 197 V N 2.255 122.249 119.914 0.134 0.000 2.531 197 V HA 0.398 4.509 4.120 -0.015 0.000 0.301 197 V C -1.278 174.965 176.094 0.250 0.000 1.034 197 V CA -0.832 61.501 62.300 0.054 0.000 0.865 197 V CB 1.052 32.834 31.823 -0.068 0.000 0.995 197 V HN 0.589 nan 8.190 nan 0.000 0.424 198 W N 5.230 126.436 121.300 -0.157 0.000 2.471 198 W HA 0.745 5.403 4.660 -0.004 0.000 0.318 198 W C -0.937 175.442 176.519 -0.234 0.000 1.034 198 W CA -1.586 55.653 57.345 -0.177 0.000 1.224 198 W CB 1.298 30.700 29.460 -0.096 0.000 1.335 198 W HN 0.294 nan 8.180 nan 0.000 0.452 199 L N 4.684 125.823 121.223 -0.139 0.000 2.280 199 L HA 0.414 4.746 4.340 -0.015 0.000 0.287 199 L C -0.333 176.516 176.870 -0.036 0.000 1.023 199 L CA -0.607 54.103 54.840 -0.218 0.000 0.819 199 L CB 0.615 42.292 42.059 -0.637 0.000 1.212 199 L HN 0.077 nan 8.230 nan 0.000 0.420 200 L N 5.390 126.622 121.223 0.016 0.000 2.287 200 L HA 0.474 4.805 4.340 -0.015 0.000 0.280 200 L C -0.434 176.475 176.870 0.064 0.000 1.055 200 L CA -0.025 54.846 54.840 0.052 0.000 0.863 200 L CB 1.068 43.151 42.059 0.039 0.000 1.245 200 L HN 0.248 nan 8.230 nan 0.000 0.432 201 V N 1.751 121.735 119.914 0.117 0.000 2.448 201 V HA 0.816 4.927 4.120 -0.015 0.000 0.295 201 V C -0.148 176.011 176.094 0.108 0.000 1.025 201 V CA -0.457 61.918 62.300 0.124 0.000 0.859 201 V CB 1.704 33.653 31.823 0.210 0.000 0.988 201 V HN 0.755 nan 8.190 nan 0.000 0.431 202 S N 2.264 118.010 115.700 0.078 0.000 2.546 202 S HA 0.993 5.454 4.470 -0.015 0.000 0.274 202 S C -0.293 174.340 174.600 0.055 0.000 1.121 202 S CA -0.283 57.958 58.200 0.068 0.000 0.887 202 S CB 1.989 65.225 63.200 0.059 0.000 1.094 202 S HN 2.189 nan 8.310 nan 0.000 0.474 203 G N 1.857 110.686 108.800 0.049 0.000 2.525 203 G HA2 0.200 4.151 3.960 -0.015 0.000 0.685 203 G HA3 0.200 4.151 3.960 -0.015 0.000 0.685 203 G C -3.076 171.845 174.900 0.035 0.000 1.285 203 G CA -0.421 44.704 45.100 0.041 0.000 0.849 203 G HN 0.554 nan 8.290 nan 0.000 0.653 204 P HA 0.116 nan 4.420 nan 0.000 0.231 204 P C 1.887 179.201 177.300 0.023 0.000 1.168 204 P CA 1.394 64.508 63.100 0.022 0.000 0.779 204 P CB 0.176 31.887 31.700 0.019 0.000 0.844 205 G N 0.710 109.528 108.800 0.030 0.000 2.498 205 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.219 205 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.219 205 G C 1.307 176.229 174.900 0.037 0.000 1.119 205 G CA 0.532 45.652 45.100 0.034 0.000 0.766 205 G HN 0.234 nan 8.290 nan 0.000 0.552 206 K N 0.372 120.795 120.400 0.037 0.000 2.358 206 K HA 0.370 4.682 4.320 -0.015 0.000 0.197 206 K C 2.312 178.927 176.600 0.025 0.000 1.025 206 K CA 0.576 56.888 56.287 0.041 0.000 1.104 206 K CB 0.473 33.006 32.500 0.056 0.000 0.855 206 K HN 0.202 nan 8.250 nan 0.000 0.531 207 A N 1.988 124.814 122.820 0.011 0.000 1.930 207 A HA -0.159 4.152 4.320 -0.015 0.000 0.217 207 A C 1.649 179.216 177.584 -0.028 0.000 1.175 207 A CA 1.539 53.569 52.037 -0.011 0.000 0.627 207 A CB -0.163 18.831 19.000 -0.011 0.000 0.815 207 A HN 0.118 nan 8.150 nan 0.000 0.443 208 D N 0.148 120.541 120.400 -0.013 0.000 2.097 208 D HA -0.033 4.598 4.640 -0.015 0.000 0.197 208 D C 2.280 178.568 176.300 -0.020 0.000 0.984 208 D CA 1.535 55.526 54.000 -0.016 0.000 0.826 208 D CB -0.438 40.361 40.800 -0.001 0.000 0.973 208 D HN 0.398 nan 8.370 nan 0.000 0.460 209 A N 0.817 123.637 122.820 0.000 0.000 1.933 209 A HA -0.122 4.190 4.320 -0.015 0.000 0.218 209 A C 2.558 180.129 177.584 -0.022 0.000 1.175 209 A CA 1.060 53.104 52.037 0.012 0.000 0.628 209 A CB -0.755 18.272 19.000 0.045 0.000 0.814 209 A HN 0.122 nan 8.150 nan 0.000 0.444 210 V N -0.079 119.802 119.914 -0.055 0.000 2.255 210 V HA -0.311 3.800 4.120 -0.015 0.000 0.247 210 V C 3.087 178.995 176.094 -0.310 0.000 1.051 210 V CA 2.205 64.378 62.300 -0.213 0.000 1.018 210 V CB -1.275 30.448 31.823 -0.167 0.000 0.641 210 V HN 0.632 nan 8.190 nan 0.000 0.445 211 A N -0.252 122.455 122.820 -0.189 0.000 1.877 211 A HA -0.133 4.178 4.320 -0.015 0.000 0.216 211 A C 2.433 179.932 177.584 -0.141 0.000 1.186 211 A CA 2.260 54.195 52.037 -0.171 0.000 0.620 211 A CB -0.919 18.017 19.000 -0.106 0.000 0.822 211 A HN 0.603 nan 8.150 nan 0.000 0.443 212 A N -0.111 122.655 122.820 -0.090 0.000 1.883 212 A HA 0.100 4.412 4.320 -0.015 0.000 0.217 212 A C 2.539 180.092 177.584 -0.052 0.000 1.186 212 A CA 2.444 54.450 52.037 -0.051 0.000 0.624 212 A CB -1.149 17.843 19.000 -0.014 0.000 0.822 212 A HN 1.083 nan 8.150 nan 0.000 0.444 213 A N -0.022 122.760 122.820 -0.063 0.000 1.845 213 A HA -0.109 4.202 4.320 -0.015 0.000 0.215 213 A C 2.125 179.671 177.584 -0.063 0.000 1.195 213 A CA 1.601 53.637 52.037 -0.002 0.000 0.616 213 A CB -0.756 18.323 19.000 0.133 0.000 0.832 213 A HN 0.488 nan 8.150 nan 0.000 0.443 214 I N -0.044 120.338 120.570 -0.312 0.000 2.335 214 I HA -0.236 3.926 4.170 -0.015 0.000 0.251 214 I C 2.428 178.454 176.117 -0.152 0.000 1.129 214 I CA 1.135 62.236 61.300 -0.331 0.000 1.402 214 I CB -0.452 37.197 38.000 -0.586 0.000 1.069 214 I HN 0.430 nan 8.210 nan 0.000 0.424 215 G N -0.186 108.538 108.800 -0.126 0.000 2.679 215 G HA2 0.152 4.103 3.960 -0.015 0.000 0.212 215 G HA3 0.152 4.103 3.960 -0.015 0.000 0.212 215 G C 1.218 176.098 174.900 -0.033 0.000 1.137 215 G CA 0.569 45.625 45.100 -0.073 0.000 0.787 215 G HN 0.598 nan 8.290 nan 0.000 0.534 216 G N -1.338 107.454 108.800 -0.015 0.000 2.141 216 G HA2 0.206 4.158 3.960 -0.015 0.000 0.195 216 G HA3 0.206 4.158 3.960 -0.015 0.000 0.195 216 G C 0.399 175.310 174.900 0.018 0.000 1.012 216 G CA 0.071 45.178 45.100 0.011 0.000 0.696 216 G HN 1.211 nan 8.290 nan 0.000 0.508 217 A N -0.075 122.758 122.820 0.021 0.000 2.406 217 A HA 0.513 4.824 4.320 -0.015 0.000 0.243 217 A C 0.505 178.113 177.584 0.040 0.000 1.082 217 A CA 0.192 52.247 52.037 0.030 0.000 0.786 217 A CB 0.303 19.323 19.000 0.034 0.000 1.029 217 A HN 0.318 nan 8.150 nan 0.000 0.495 218 D N 1.966 122.389 120.400 0.039 0.000 2.458 218 D HA 0.185 4.817 4.640 -0.015 0.000 0.243 218 D C -1.541 174.791 176.300 0.054 0.000 1.146 218 D CA -1.062 52.962 54.000 0.039 0.000 0.877 218 D CB 0.558 41.377 40.800 0.031 0.000 1.176 218 D HN 0.185 nan 8.370 nan 0.000 0.461 219 P HA -0.152 nan 4.420 nan 0.000 0.218 219 P C 1.411 178.756 177.300 0.075 0.000 1.148 219 P CA 0.662 63.798 63.100 0.059 0.000 0.822 219 P CB 0.273 32.000 31.700 0.045 0.000 0.784 220 V N -0.656 119.299 119.914 0.069 0.000 2.392 220 V HA -0.251 3.861 4.120 -0.015 0.000 0.249 220 V C 2.189 178.399 176.094 0.194 0.000 1.059 220 V CA 2.471 64.828 62.300 0.096 0.000 1.051 220 V CB -1.530 30.300 31.823 0.012 0.000 0.658 220 V HN 0.181 nan 8.190 nan 0.000 0.455 221 S N -0.945 114.847 115.700 0.154 0.000 2.371 221 S HA 0.105 4.566 4.470 -0.015 0.000 0.221 221 S C 0.768 175.445 174.600 0.129 0.000 1.036 221 S CA 0.558 58.868 58.200 0.183 0.000 0.965 221 S CB 0.277 63.558 63.200 0.135 0.000 0.845 221 S HN 0.350 nan 8.310 nan 0.000 0.475 222 V N 3.058 123.032 119.914 0.100 0.000 2.385 222 V HA 0.284 4.396 4.120 -0.015 0.000 0.277 222 V C -2.289 173.853 176.094 0.081 0.000 1.012 222 V CA -1.504 60.847 62.300 0.086 0.000 0.832 222 V CB 1.410 33.277 31.823 0.075 0.000 1.028 222 V HN 0.080 nan 8.190 nan 0.000 0.436 223 P HA -0.153 nan 4.420 nan 0.000 0.216 223 P C 1.734 179.051 177.300 0.029 0.000 1.150 223 P CA 1.696 64.822 63.100 0.043 0.000 0.837 223 P CB 0.343 32.053 31.700 0.018 0.000 0.786 224 A N 0.331 123.174 122.820 0.039 0.000 2.042 224 A HA -0.225 4.086 4.320 -0.015 0.000 0.222 224 A C 2.278 179.942 177.584 0.134 0.000 1.167 224 A CA 2.115 54.189 52.037 0.062 0.000 0.649 224 A CB -1.628 17.477 19.000 0.176 0.000 0.809 224 A HN 0.226 nan 8.150 nan 0.000 0.457 225 A N -0.868 122.044 122.820 0.153 0.000 2.070 225 A HA 0.137 4.448 4.320 -0.015 0.000 0.220 225 A C 2.156 179.796 177.584 0.092 0.000 1.159 225 A CA 1.704 53.832 52.037 0.151 0.000 0.656 225 A CB -0.922 18.143 19.000 0.108 0.000 0.800 225 A HN 0.801 nan 8.150 nan 0.000 0.453 226 G N -1.292 107.539 108.800 0.051 0.000 2.880 226 G HA2 0.355 4.306 3.960 -0.015 0.000 0.209 226 G HA3 0.355 4.306 3.960 -0.015 0.000 0.209 226 G C 0.654 175.548 174.900 -0.010 0.000 1.157 226 G CA 0.553 45.667 45.100 0.023 0.000 0.779 226 G HN 0.762 nan 8.290 nan 0.000 0.539 227 A N 0.885 123.681 122.820 -0.040 0.000 2.922 227 A HA 0.597 4.909 4.320 -0.015 0.000 0.298 227 A C -0.715 176.805 177.584 -0.108 0.000 1.588 227 A CA -0.131 51.835 52.037 -0.119 0.000 1.288 227 A CB 0.033 18.909 19.000 -0.208 0.000 1.130 227 A HN 0.143 nan 8.150 nan 0.000 0.557 228 V N 2.154 122.035 119.914 -0.055 0.000 2.525 228 V HA 0.582 4.693 4.120 -0.015 0.000 0.299 228 V C 0.824 176.917 176.094 -0.002 0.000 1.034 228 V CA -0.317 61.974 62.300 -0.015 0.000 0.863 228 V CB 1.808 33.642 31.823 0.018 0.000 0.999 228 V HN 0.892 nan 8.190 nan 0.000 0.423 229 G N 3.038 111.845 108.800 0.012 0.000 2.476 229 G HA2 0.367 4.318 3.960 -0.015 0.000 0.269 229 G HA3 0.367 4.318 3.960 -0.015 0.000 0.269 229 G C 0.672 175.593 174.900 0.035 0.000 1.195 229 G CA -0.409 44.712 45.100 0.034 0.000 0.843 229 G HN 0.738 nan 8.290 nan 0.000 0.545 230 R N -0.244 120.275 120.500 0.031 0.000 2.096 230 R HA -0.148 4.183 4.340 -0.015 0.000 0.240 230 R C 2.527 178.844 176.300 0.028 0.000 1.139 230 R CA 2.175 58.288 56.100 0.022 0.000 0.952 230 R CB -0.009 30.298 30.300 0.011 0.000 0.854 230 R HN 0.746 nan 8.270 nan 0.000 0.436 231 Q N -0.118 119.706 119.800 0.040 0.000 2.390 231 Q HA 0.085 4.416 4.340 -0.015 0.000 0.216 231 Q C -0.052 175.982 176.000 0.055 0.000 0.916 231 Q CA 0.453 56.283 55.803 0.044 0.000 0.911 231 Q CB 0.305 29.070 28.738 0.045 0.000 1.035 231 Q HN 0.373 nan 8.270 nan 0.000 0.541 232 N N -0.537 118.208 118.700 0.075 0.000 2.859 232 N HA 0.286 5.017 4.740 -0.015 0.000 0.250 232 N C -1.618 173.948 175.510 0.094 0.000 1.341 232 N CA -0.547 52.550 53.050 0.080 0.000 0.881 232 N CB 1.566 40.097 38.487 0.074 0.000 1.516 232 N HN -0.225 nan 8.380 nan 0.000 0.503 233 T N 1.063 115.656 114.554 0.065 0.000 2.809 233 T HA 0.485 4.826 4.350 -0.015 0.000 0.284 233 T C -1.434 173.258 174.700 -0.013 0.000 0.992 233 T CA -0.375 61.734 62.100 0.015 0.000 0.957 233 T CB 0.700 69.563 68.868 -0.007 0.000 0.942 233 T HN 0.514 nan 8.240 nan 0.000 0.439 234 L N 4.151 125.328 121.223 -0.076 0.000 2.294 234 L HA 0.614 4.945 4.340 -0.015 0.000 0.283 234 L C -1.658 175.112 176.870 -0.167 0.000 1.015 234 L CA -0.828 53.923 54.840 -0.149 0.000 0.831 234 L CB 0.492 42.279 42.059 -0.454 0.000 1.217 234 L HN 0.676 nan 8.230 nan 0.000 0.420 235 W N 6.776 128.051 121.300 -0.041 0.000 2.332 235 W HA 0.537 5.191 4.660 -0.009 0.000 0.306 235 W C -0.698 175.817 176.519 -0.006 0.000 1.149 235 W CA -0.330 57.007 57.345 -0.013 0.000 1.271 235 W CB 0.865 30.317 29.460 -0.013 0.000 1.243 235 W HN 0.296 nan 8.180 nan 0.000 0.459 236 L N 6.118 127.472 121.223 0.217 0.000 2.295 236 L HA 0.509 4.840 4.340 -0.015 0.000 0.281 236 L C -0.307 176.728 176.870 0.275 0.000 1.018 236 L CA -0.575 54.416 54.840 0.251 0.000 0.841 236 L CB 0.121 42.259 42.059 0.132 0.000 1.218 236 L HN 0.266 nan 8.230 nan 0.000 0.424 237 L N 2.167 123.568 121.223 0.297 0.000 2.333 237 L HA 0.569 4.900 4.340 -0.015 0.000 0.269 237 L C -0.344 176.674 176.870 0.246 0.000 1.010 237 L CA -1.001 53.970 54.840 0.219 0.000 0.818 237 L CB 1.995 44.133 42.059 0.130 0.000 1.306 237 L HN 0.522 nan 8.230 nan 0.000 0.430 238 D N 0.283 120.783 120.400 0.168 0.000 2.437 238 D HA 0.219 4.850 4.640 -0.015 0.000 0.259 238 D C 0.715 177.062 176.300 0.078 0.000 1.118 238 D CA -0.637 53.450 54.000 0.146 0.000 1.017 238 D CB 1.058 41.926 40.800 0.114 0.000 1.120 238 D HN 0.341 nan 8.370 nan 0.000 0.541 239 R N -0.551 119.983 120.500 0.057 0.000 2.127 239 R HA -0.124 4.207 4.340 -0.015 0.000 0.238 239 R C 0.995 177.305 176.300 0.017 0.000 1.134 239 R CA 1.503 57.616 56.100 0.021 0.000 0.975 239 R CB -0.107 30.202 30.300 0.014 0.000 0.865 239 R HN 0.525 nan 8.270 nan 0.000 0.447 240 D N 0.202 120.618 120.400 0.028 0.000 2.117 240 D HA -0.100 4.531 4.640 -0.015 0.000 0.198 240 D C 1.666 177.978 176.300 0.018 0.000 0.982 240 D CA 1.465 55.478 54.000 0.021 0.000 0.828 240 D CB -0.170 40.647 40.800 0.027 0.000 0.967 240 D HN 0.223 nan 8.370 nan 0.000 0.464 241 A N 0.397 123.235 122.820 0.031 0.000 2.066 241 A HA 0.140 4.451 4.320 -0.015 0.000 0.218 241 A C 2.058 179.642 177.584 -0.000 0.000 1.157 241 A CA 1.480 53.535 52.037 0.029 0.000 0.670 241 A CB -0.234 18.803 19.000 0.062 0.000 0.804 241 A HN 0.201 nan 8.150 nan 0.000 0.453 242 A N -0.790 122.026 122.820 -0.006 0.000 2.275 242 A HA 0.531 4.842 4.320 -0.015 0.000 0.212 242 A C 2.064 179.620 177.584 -0.046 0.000 1.201 242 A CA 0.972 52.985 52.037 -0.040 0.000 0.843 242 A CB -0.518 18.459 19.000 -0.038 0.000 0.873 242 A HN 0.791 nan 8.150 nan 0.000 0.492 243 A N 0.161 122.964 122.820 -0.029 0.000 2.019 243 A HA -0.081 4.230 4.320 -0.015 0.000 0.219 243 A C 1.784 179.347 177.584 -0.035 0.000 1.164 243 A CA 1.308 53.329 52.037 -0.026 0.000 0.644 243 A CB -0.145 18.847 19.000 -0.013 0.000 0.805 243 A HN 0.222 nan 8.150 nan 0.000 0.449 244 K N -0.301 120.073 120.400 -0.043 0.000 2.404 244 K HA 0.300 4.611 4.320 -0.015 0.000 0.194 244 K C 0.080 176.642 176.600 -0.064 0.000 1.023 244 K CA -0.089 56.170 56.287 -0.047 0.000 1.094 244 K CB -0.254 32.221 32.500 -0.042 0.000 0.841 244 K HN 0.457 nan 8.250 nan 0.000 0.523 245 L N 2.546 123.723 121.223 -0.077 0.000 2.461 245 L HA 0.094 4.425 4.340 -0.015 0.000 0.272 245 L C -1.790 175.038 176.870 -0.070 0.000 1.197 245 L CA -1.725 53.060 54.840 -0.092 0.000 0.836 245 L CB -0.265 41.727 42.059 -0.111 0.000 1.105 245 L HN -0.106 nan 8.230 nan 0.000 0.477 246 P HA 0.033 nan 4.420 nan 0.000 0.265 246 P C -0.749 176.522 177.300 -0.048 0.000 1.187 246 P CA 0.059 63.127 63.100 -0.053 0.000 0.766 246 P CB 0.685 32.354 31.700 -0.052 0.000 0.820 247 S N 0.000 115.677 115.700 -0.039 0.000 2.498 247 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 247 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 247 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517